196201
  -OEChem-09071709532D

 49 51  0     1  0  0  0  0  0999 V2000
    4.0958    0.8407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    1.1481    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4104    2.8416    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.4026   -2.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -1.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    3.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    2.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.0656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292    7.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -2.8078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422   -1.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -3.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917   -1.4971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365    6.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -2.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -2.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -3.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -1.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -0.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -0.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -3.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -1.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -4.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -7.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -7.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    1.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    4.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    3.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8248    4.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    5.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
 19  5  1  1  0  0  0
  5 38  1  0  0  0  0
 20  6  1  1  0  0  0
  6 39  1  0  0  0  0
  7 23  1  0  0  0  0
  9 44  1  0  0  0  0
 10 29  1  0  0  0  0
 11 47  1  0  0  0  0
 21 13  1  6  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  2  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 15 28  2  0  0  0  0
 16 27  2  0  0  0  0
 16 28  1  0  0  0  0
 17 27  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 31  3  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  6  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 28 41  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
196201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
788

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvANAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCwRQZhZICAgC0REKABUCAoVBCD2AJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl] 2-cyanoethyl hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl] 2-cyanoethyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 2-cyanoethyl hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl] 2-cyanoethyl hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl] 2-cyanoethyl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N6O9P2S/c14-2-1-3-25-29(22,23)28-30(24,31)26-4-7-9(20)10(21)13(27-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1,3-4H2,(H,22,23)(H,24,31)(H2,15,16,17)/t7-,9-,10-,13-,30?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JOYCYBBHTRKFTI-PAMZGVKKSA-N

> <PUBCHEM_XLOGP3>
-2.7

> <PUBCHEM_EXACT_MASS>
496.033

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N6O9P2S

> <PUBCHEM_MOLECULAR_WEIGHT>
496.328

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)(O)OP(=O)(O)OCCC#N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)OP(=O)(O)OCCC#N)O)O

> <PUBCHEM_CACTVS_TPSA>
260

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.033

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  13  6
13  24  8
13  25  8
14  25  8
14  26  8
15  24  8
15  28  8
16  27  8
16  28  8
22  23  6
24  26  8
26  27  8
19  5  5
20  6  5

$$$$