3034391
  -OEChem-04192421392D

 36 38  0     1  0  0  0  0  0999 V2000
    2.8660   -4.7150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    3.3034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    3.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    2.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.6524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.9598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    0.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    0.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    2.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    1.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.6808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    4.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
 14  4  1  1  0  0  0
  4 30  1  0  0  0  0
 16  5  1  1  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 15 10  1  6  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  6  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAJAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgQQCCAACBzh1gYFsBfMFxCkQQZhZICAgC0REKABUIAoVACDWAJAyAAeQAAPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)-2-oxolanyl]methyl dihydrogen 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-sulfanylidene-3<I>H</I>-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZKRFOXLVOKTUTA-KQYNXXCUSA-N

> <PUBCHEM_XLOGP3>
-2.2

> <PUBCHEM_EXACT_MASS>
364.02425694

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N4O7PS

> <PUBCHEM_MOLECULAR_WEIGHT>
364.27

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

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

> <PUBCHEM_CACTVS_TPSA>
191

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.02425694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
15  10  6
10  19  8
10  20  8
11  20  8
11  21  8
12  19  8
12  23  8
13  22  8
13  23  8
17  18  6
19  21  8
21  22  8
14  4  5
16  5  5

$$$$