Mrv0541 02231218582D          

 28 29  0  0  1  0            999 V2000
    2.9358    0.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.1342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5587   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    0.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.1136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0772   -0.6746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5154    0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -1.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    1.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.2065    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -1.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.2030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340   -0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566   -0.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -1.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792   -0.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    0.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  6  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02333

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
AHCYMLUZIRLXAA-SHYZEUOFSA-N

> <FORMULA>
C9H15N2O14P3

> <MOLECULAR_WEIGHT>
468.1417

> <EXACT_MASS>
467.973612734

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4341769084930656

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62232591208335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-2.481767067999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314813358820283

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952830166945718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344155886563

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999997

> <JCHEM_REFRACTIVITY>
83.67359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02333

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01301

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxyuridine-5'-Triphosphate

$$$$