10214
  -OEChem-05302104162D

 46 48  0     1  0  0  0  0  0999 V2000
   10.1980    1.9607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    3.0224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    1.7827    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    3.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    3.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    2.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    0.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.3289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.5209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.7283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346    4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6131    1.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  2  0  0  0  0
  2  5  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  7  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 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
  6 38  1  0  0  0  0
  7 26  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 12 45  1  0  0  0  0
 14 46  1  0  0  0  0
 25 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  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 26  1  1  0  0  0
 24 34  1  0  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  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  2  0  0  0  0
 31 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
852

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvANAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MF5CgQQZhZLCAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methyl sulfo hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl sulfo hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GACDQMDRPRGCTN-KQYNXXCUSA-N

> <PUBCHEM_XLOGP3>
-5

> <PUBCHEM_EXACT_MASS>
506.98623072

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N5O13P2S

> <PUBCHEM_MOLECULAR_WEIGHT>
507.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
284

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.98623072

> <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>
25  17  5
17  27  8
17  28  8
18  28  8
18  29  8
19  27  8
19  31  8
20  30  8
20  31  8
24  26  5
27  29  8
29  30  8
22  5  6
23  6  6

$$$$
