Mrv0541 05041409432D          

 28 30  0  0  1  0            999 V2000
    4.7079   -1.2375    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
    3.2789    1.2375    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
    1.7798    3.9841    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
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  1  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
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    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
    4.7079   -0.4125    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
    2.0098    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
    0.7772    3.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 13 15  1  6  0  0  0
 11 16  1  6  0  0  0
 12 17  1  6  0  0  0
 21  1  1  0  0  0  0
 21  7  1  0  0  0  0
 22  5  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  1  0  0  0
 12 27  1  1  0  0  0
 13 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04176

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=C2C=CC(OC)=C3)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1

> <INCHI_KEY>
VYUPJUKSTVHSQI-LPWJVIDDSA-N

> <FORMULA>
C13H17N2O8P

> <MOLECULAR_WEIGHT>
360.2564

> <EXACT_MASS>
360.072252042

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.881762547167523

> <JCHEM_AVERAGE_POLARIZABILITY>
32.794762379235635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-methoxy-1H-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-2.6139117923378823

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.387340735938599

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.224693933230648

> <JCHEM_PKA_STRONGEST_BASIC>
5.682273639935621

> <JCHEM_POLAR_SURFACE_AREA>
143.5

> <JCHEM_REFRACTIVITY>
78.90089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04176

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02620

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosporic Acid Mono-[3,4-Dihydroxy-5-(5-Methoxy-Benzoimidazol-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester

$$$$