Mrv0541 08311315072D          

 31 33  0  0  0  0            999 V2000
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    5.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    5.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    4.9402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    5.7248    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    6.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    4.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    5.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890    7.0347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    7.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    7.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    6.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 13  5  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 19  1  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22  9  2  0  0  0  0
  2 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01157

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=S)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(31)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,31)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
BXZRFHUVVWIHMV-KVQBGUIXSA-N

> <FORMULA>
C10H16N5O12P3S

> <MOLECULAR_WEIGHT>
523.247

> <EXACT_MASS>
522.972901227

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4314772755671075

> <JCHEM_AVERAGE_POLARIZABILITY>
41.35218555280622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(2-amino-6-sulfanylidene-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-2.3308819434873835

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5130202444080845

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1376832103540793

> <JCHEM_PKA_STRONGEST_BASIC>
3.9211060191242546

> <JCHEM_POLAR_SURFACE_AREA>
257.51

> <JCHEM_REFRACTIVITY>
103.28659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01157

> <NAME>
Thiodeoxyguanosine triphosphate

$$$$