Mrv0541 02231219122D          

 30 32  0  0  1  0            999 V2000
    2.5742    0.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    0.1935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8574    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.8431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    1.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.2281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7325   -0.5528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7786   -0.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    0.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -0.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.0691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -0.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -0.0656    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653   -0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877   -0.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03222

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
SUYVUBYJARFZHO-RRKCRQDMSA-N

> <FORMULA>
C10H16N5O12P3

> <MOLECULAR_WEIGHT>
491.1816

> <EXACT_MASS>
491.000830537

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4229598266241656

> <JCHEM_AVERAGE_POLARIZABILITY>
38.05574342232156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-4.4599771285537875

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.548033546790317

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8999739746908553

> <JCHEM_PKA_STRONGEST_BASIC>
4.949109612337977

> <JCHEM_POLAR_SURFACE_AREA>
258.9

> <JCHEM_REFRACTIVITY>
94.30359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03222

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01288

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
dATP

> <SYNONYMS>
2'-Deoxyadenosine 5'-triphosphate; Deoxyadenosine 5'-triphosphate; Deoxyadenosine triphosphate

$$$$