Mrv0541 02231218252D          

 21 22  0  0  1  0            999 V2000
    0.4950    0.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2822    0.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    0.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -0.6875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9009   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    0.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5741   -0.6875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7356   -1.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    0.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -0.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -0.2200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    0.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03685

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
DJJCXFVJDGTHFX-XVFCMESISA-N

> <FORMULA>
C9H13N2O9P

> <MOLECULAR_WEIGHT>
324.1813

> <EXACT_MASS>
324.035866536

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9201198209398278

> <JCHEM_AVERAGE_POLARIZABILITY>
26.295980635705423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-2.538808173

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251166930280792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255024716430984

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543149842159

> <JCHEM_POLAR_SURFACE_AREA>
165.85999999999999

> <JCHEM_REFRACTIVITY>
63.4385

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03685

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03155

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine monophosphate

> <SYNONYMS>
5'-uridylic acid; UMP; Uridine 5'-monophosphate; Uridine 5'-phosphoric acid; Uridine phosphate; Uridine-5'-monophosphate

$$$$