439450
  -OEChem-05302104222D

 53 55  0     1  0  0  0  0  0999 V2000
    6.7577    1.9808    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.8781    0.7410    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1208    3.6744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010    0.9191    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435   -1.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -0.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    0.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282    2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    2.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997    1.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645   -0.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    1.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    4.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724    3.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5138    0.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0093    1.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -3.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    0.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8055   -0.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3919   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3452   -0.0234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1552    0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    0.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    0.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -1.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972   -0.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    1.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    0.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    2.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113   -0.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    5.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    4.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0161    0.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458    2.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
 27  6  1  6  0  0  0
 28  7  1  6  0  0  0
  7 43  1  0  0  0  0
  8 31  1  0  0  0  0
 10 46  1  0  0  0  0
 13 47  1  0  0  0  0
 15 35  2  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 29 22  1  1  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 32  1  0  0  0  0
 23 36  1  0  0  0  0
 23 45  1  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  2  0  0  0  0
 26 36  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  1  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 31 42  1  0  0  0  0
 32 34  2  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439450

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvgOAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-oxolanyl] phosphono 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)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BUFLLCUFNHESEH-UUOKFMHZSA-N

> <PUBCHEM_XLOGP3_AA>
-7.7

> <PUBCHEM_EXACT_MASS>
602.95699208

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17N5O17P4

> <PUBCHEM_MOLECULAR_WEIGHT>
603.16

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

> <PUBCHEM_CACTVS_TPSA>
341

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
602.95699208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  22  5
22  32  8
22  33  8
23  32  8
23  36  8
24  33  8
24  34  8
25  35  8
25  36  8
30  31  5
32  34  8
34  35  8
27  6  6
28  7  6

$$$$
