8583
  -OEChem-05302104162D

 46 48  0     1  0  0  0  0  0999 V2000
    5.0474    1.6098    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4104    3.3034    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.7735    4.9970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -1.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    2.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    4.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    3.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    2.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    5.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    5.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    4.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -2.3460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422   -1.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -2.6534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917   -1.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -2.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -3.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    0.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -0.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -2.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -1.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -4.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    1.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    3.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    6.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1851    4.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  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 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  1  0  0  0
  5 38  1  0  0  0  0
 23  6  1  1  0  0  0
  6 39  1  0  0  0  0
  7 26  1  0  0  0  0
  9 43  1  0  0  0  0
 11 30  2  0  0  0  0
 13 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 24 18  1  6  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 27  1  0  0  0  0
 20 31  1  0  0  0  0
 20 41  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  2  0  0  0  0
 28 40  1  0  0  0  0
 29 30  1  0  0  0  0
 31 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
880

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAMAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUIGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(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,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HAEJPQIATWHALX-KQYNXXCUSA-N

> <PUBCHEM_XLOGP3>
-5.9

> <PUBCHEM_EXACT_MASS>
507.97976216

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N4O14P3

> <PUBCHEM_MOLECULAR_WEIGHT>
508.17

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
269

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.97976216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
24  18  6
18  27  8
18  28  8
19  28  8
19  29  8
20  27  8
20  31  8
21  30  8
21  31  8
25  26  6
27  29  8
29  30  8
22  5  5
23  6  5

$$$$
