Mrv0541 05031420092D          

 29 31  0  0  1  0            999 V2000
    4.7079   -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
    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    3.1994    0.0000 C   0  0  2  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
    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
    3.2789   -0.4125    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    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    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
    3.2789    1.2375    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    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
    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
    3.9934   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  1  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  4  2  0  0  0  0
 13  6  1  0  0  0  0
 14  3  2  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 11 16  1  1  0  0  0
  7 17  1  6  0  0  0
  8 18  1  6  0  0  0
 22  2  1  0  0  0  0
 23  5  1  0  0  0  0
 23 11  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
  5 25  1  6  0  0  0
  7 26  1  1  0  0  0
  8 27  1  1  0  0  0
 11 28  1  6  0  0  0
 29 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03318

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N=C1N(C)C=NC2=C1N=CN2[C@]1([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/b12-9+/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
BKBYKEWNXKDACS-KYBGKHJCSA-N

> <FORMULA>
C11H16N5O7P

> <MOLECULAR_WEIGHT>
361.2478

> <EXACT_MASS>
361.078734403

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8863013983127421

> <JCHEM_AVERAGE_POLARIZABILITY>
32.064645029341214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-2.617128334547889

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.362868086004011

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.224863686308159

> <JCHEM_PKA_STRONGEST_BASIC>
5.608344156860413

> <JCHEM_POLAR_SURFACE_AREA>
173.71999999999997

> <JCHEM_REFRACTIVITY>
89.97139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03318

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00075

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydro-1-Methyladenosine-5'-Monophosphate

$$$$