18396
  -OEChem-05302104172D

 64 67  0     1  0  0  0  0  0999 V2000
    6.8671   -0.0503    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.5503    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.5127    1.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0885    4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605    3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4766    2.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1763    2.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7380    3.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6455    1.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    4.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    5.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6818    3.1522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7036    2.9442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1818    2.2861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    1.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.5503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8408    2.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7537    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5637    3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5481    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916    3.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1248    2.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    2.8061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316    1.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241    4.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708    3.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194    0.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1721    4.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    0.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -2.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9475    5.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8793    5.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 31  1  0  0  0  0
  4 33  1  0  0  0  0
 24  5  1  1  0  0  0
  5 51  1  0  0  0  0
 25  6  1  1  0  0  0
  6 52  1  0  0  0  0
  7 32  1  0  0  0  0
 33  8  1  6  0  0  0
 28  9  1  1  0  0  0
  9 56  1  0  0  0  0
 29 10  1  6  0  0  0
 10 57  1  0  0  0  0
 30 11  1  1  0  0  0
 11 58  1  0  0  0  0
 13 35  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 18 38  2  0  0  0  0
 26 19  1  6  0  0  0
 19 34  1  0  0  0  0
 19 36  1  0  0  0  0
 20 34  1  0  0  0  0
 20 39  1  0  0  0  0
 20 59  1  0  0  0  0
 21 36  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  2  0  0  0  0
 23 39  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 32  1  6  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 45  1  0  0  0  0
 30 33  1  0  0  0  0
 30 46  1  0  0  0  0
 31 35  1  1  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
 34 37  2  0  0  0  0
 35 53  1  0  0  0  0
 35 54  1  0  0  0  0
 36 55  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vgMAAAAAAAAAAAAAAAAAAWJAAAAkQAAAAAAAAEABgAAAHgAQCCAACBzxlgcFuBfMFxCoQQdxdICAgC0XEKABUAGoVECTWApAyCAeQIAPAALXAGHwcAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2-amino-6-oxo-3<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MVMSCBBUIHUTGJ-GDJBGNAASA-N

> <PUBCHEM_XLOGP3_AA>
-7.1

> <PUBCHEM_EXACT_MASS>
605.07715372

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25N5O16P2

> <PUBCHEM_MOLECULAR_WEIGHT>
605.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=NC2=O)N

> <PUBCHEM_CACTVS_TPSA>
327

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
605.07715372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
29  10  6
30  11  5
26  19  6
19  34  8
19  36  8
20  34  8
20  39  8
21  36  8
21  37  8
22  38  8
22  39  8
27  32  6
31  35  5
34  37  8
37  38  8
24  5  5
25  6  5
33  8  6
28  9  5

$$$$
