644173
  -OEChem-05302104242D

 41 43  0     1  0  0  0  0  0999 V2000
    5.0474    2.4964    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4104    4.1900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -0.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    1.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    3.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    2.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    4.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    3.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.3267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -1.4594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422   -0.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -1.7668    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9917   -0.1487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -1.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -0.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    1.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -1.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    2.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    5.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    4.6699    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  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
 18  4  1  1  0  0  0
  4 34  1  0  0  0  0
 19  5  1  1  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  8 39  1  0  0  0  0
 10 26  2  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 16 27  1  0  0  0  0
 16 37  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  6  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAMAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUIGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-2-oxolanyl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>)-3,4-dihydroxy-5-(6-oxo-3<I>H</I>-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R)-3,4-dihydroxy-5-(6-keto-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JPXZQMKKFWMMGK-VTHZCTBJSA-N

> <PUBCHEM_XLOGP3>
-4.8

> <PUBCHEM_EXACT_MASS>
428.01343127

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N4O11P2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
222

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.01343127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
20  14  3
14  23  8
14  24  8
15  24  8
15  25  8
16  23  8
16  27  8
17  26  8
17  27  8
21  22  6
23  25  8
25  26  8
18  4  5
19  5  5

$$$$
