44828494
  -OEChem-04202405532D

 43 45  0     1  0  0  0  0  0999 V2000
    2.8660   -2.0720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    2.9464    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1425    4.6400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -0.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   -1.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868    1.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721    3.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310    3.2538    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8279    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129    5.3820    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4005    5.3104    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8845    3.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -3.8767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -1.0094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6743   -0.0094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7210   -1.3168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7238    0.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4164    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -3.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2255   -0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -1.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    0.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    1.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685    0.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -1.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    0.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -3.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  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
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  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 36  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 23  1  0  0  0  0
 21 14  1  6  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 24  2  0  0  0  0
 16 28  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  2  0  0  0  0
 18 27  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  6  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  CHG  3   9  -1  11  -1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44828494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvANAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAACBzhlwaH8L9MFxigQQZhZICA0C1REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,4R,5R)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,4R,5R)-5-[6-amino-2-(methylthio)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,4R,5R)-5-[6-amino-2-(methylthio)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/p-3/t4-,6?,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WLMZTKAZJUWXCB-NIIJMFPWSA-K

> <PUBCHEM_XLOGP3>
-4

> <PUBCHEM_EXACT_MASS>
469.99366183

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14N5O10P2S-3

> <PUBCHEM_MOLECULAR_WEIGHT>
470.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N

> <PUBCHEM_CACTVS_TPSA>
266

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.99366183

> <PUBCHEM_TOTAL_CHARGE>
-3

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
21  14  6
14  24  8
14  25  8
15  25  8
15  26  8
16  24  8
16  28  8
17  27  8
17  28  8
22  23  6
24  26  8
26  27  8
19  5  5
20  6  3

$$$$