Mrv0541 05031423382D          

 35 37  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165   -1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  2  0  0  0  0
 15  6  1  0  0  0  0
 16  3  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
 26  1  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 29  4  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30  4  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 28  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 26  1  0  0  0  0
 31 28  1  0  0  0  0
  5 32  1  6  0  0  0
  7 33  1  1  0  0  0
  8 34  1  1  0  0  0
 11 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03909

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)CP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
UFZTZBNSLXELAL-IOSLPCCCSA-N

> <FORMULA>
C11H18N5O12P3

> <MOLECULAR_WEIGHT>
505.2082

> <EXACT_MASS>
505.016480601

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.095343477965133

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97499604224561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)phosphonic acid

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-5.967175221905436

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.3764601883016518

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1119000631037412

> <JCHEM_PKA_STRONGEST_BASIC>
4.931772760064632

> <JCHEM_POLAR_SURFACE_AREA>
269.9

> <JCHEM_REFRACTIVITY>
98.16799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03909

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00416

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate

$$$$