643975
  -OEChem-05302104242D

 86 91  0     1  0  0  0  0  0999 V2000
    8.0197    1.4757    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.8857   -0.0243    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.1831    4.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    3.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    2.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1536    1.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857    0.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517   -4.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   -2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -1.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197    2.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -3.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5197    0.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -0.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857   -0.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322   -8.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0139   -5.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    5.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    7.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    5.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   -5.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    8.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   -7.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2437   -5.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1498   -7.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050    3.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3741    3.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2050    4.6782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2876    3.4758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1536    2.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    6.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229    6.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6178   -4.0242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6178   -3.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4838   -4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517   -2.5242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8100    7.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6178   -6.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3498   -6.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    5.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6178   -7.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3498   -7.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238   -7.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178   -7.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2437   -7.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -5.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -7.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1498   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828    3.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    4.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7642    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657    3.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    3.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765    1.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    6.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0808   -3.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1547   -3.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0944   -4.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -3.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517   -3.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3623   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9638   -0.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    5.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310   -4.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -4.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   -1.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310   -8.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    8.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    8.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1397    2.3418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488   -2.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657   -4.9644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179   -5.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6416   -6.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6416   -7.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179   -7.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657   -8.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6856   -7.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757   -0.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 27  4  1  1  0  0  0
  4 60  1  0  0  0  0
 28  5  1  1  0  0  0
  5 61  1  0  0  0  0
  6 31  1  0  0  0  0
 35  8  1  6  0  0  0
  8 72  1  0  0  0  0
 36  9  1  1  0  0  0
  9 73  1  0  0  0  0
 10 41  1  0  0  0  0
 11 77  1  0  0  0  0
 38 12  1  6  0  0  0
 12 78  1  0  0  0  0
 14 86  1  0  0  0  0
 16 50  2  0  0  0  0
 17 53  2  0  0  0  0
 29 18  1  6  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  2  0  0  0  0
 19 34  1  0  0  0  0
 20 32  2  0  0  0  0
 20 43  1  0  0  0  0
 21 37  1  0  0  0  0
 21 40  1  0  0  0  0
 21 42  1  0  0  0  0
 22 39  1  0  0  0  0
 22 43  2  0  0  0  0
 23 39  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 44  1  0  0  0  0
 24 46  2  0  0  0  0
 25 42  2  0  0  0  0
 25 53  1  0  0  0  0
 26 50  1  0  0  0  0
 26 53  1  0  0  0  0
 26 85  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  6  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 34  1  0  0  0  0
 33 62  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 63  1  0  0  0  0
 36 38  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 41  1  0  0  0  0
 38 67  1  0  0  0  0
 40 44  2  0  0  0  0
 40 45  1  0  0  0  0
 41 68  1  0  0  0  0
 41 69  1  0  0  0  0
 42 46  1  0  0  0  0
 43 70  1  0  0  0  0
 44 48  1  0  0  0  0
 45 47  2  0  0  0  0
 45 71  1  0  0  0  0
 46 50  1  0  0  0  0
 47 49  1  0  0  0  0
 47 51  1  0  0  0  0
 48 49  2  0  0  0  0
 48 74  1  0  0  0  0
 49 52  1  0  0  0  0
 51 79  1  0  0  0  0
 51 80  1  0  0  0  0
 51 81  1  0  0  0  0
 52 82  1  0  0  0  0
 52 83  1  0  0  0  0
 52 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7/AMAAAAAAAAAAAAAAAAAAWJAAAA8QIEAAAAAAFiB/AAAHgAQCCAADBzhnwY38L/MFxCoQydzdICCgC0xEqAB2CEodJiLeCrA2dGeZAhvhSLbyCfwsIIOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-2,3,4-trihydroxypentyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>S</I>)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VWWQXMAJTJZDQX-UYBVJOGSSA-N

> <PUBCHEM_XLOGP3_AA>
-5

> <PUBCHEM_EXACT_MASS>
785.15713538

> <PUBCHEM_MOLECULAR_FORMULA>
C27H33N9O15P2

> <PUBCHEM_MOLECULAR_WEIGHT>
785.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
356

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
785.15713538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
38  12  6
29  18  6
18  32  8
18  33  8
19  33  8
19  34  8
20  32  8
20  43  8
21  40  8
21  42  8
22  39  8
22  43  8
24  44  8
24  46  8
25  42  8
25  53  8
26  50  8
26  53  8
30  31  6
32  34  8
34  39  8
27  4  5
40  44  8
40  45  8
44  48  8
45  47  8
46  50  8
47  49  8
48  49  8
28  5  5
35  8  6
36  9  5

$$$$
