Mrv0541 05041411192D          

 30 32  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
   -2.7431   -1.3078    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
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 C   0  0  0  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
   -1.9032   -2.4638    0.0000 O   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
   -4.0779   -2.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -2.4601    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
   -3.4105   -1.7927    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
  6  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  2  0  0  0  0
 16  4  2  0  0  0  0
 16  7  1  0  0  0  0
 17  4  1  0  0  0  0
 17 11  1  0  0  0  0
 12 17  1  1  0  0  0
 18  6  2  0  0  0  0
  8 19  1  6  0  0  0
  9 20  1  6  0  0  0
 24  1  1  0  0  0  0
 24  6  1  0  0  0  0
 25  5  1  0  0  0  0
 25 12  1  0  0  0  0
 26  2  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
  5 27  1  6  0  0  0
  8 28  1  1  0  0  0
  9 29  1  1  0  0  0
 12 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02607

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COC(=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/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1

> <INCHI_KEY>
KJNLSEOJEFDELT-JJNLEZRASA-N

> <FORMULA>
C12H16N5O8P

> <MOLECULAR_WEIGHT>
389.2579

> <EXACT_MASS>
389.073649025

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.115408450524189

> <JCHEM_AVERAGE_POLARIZABILITY>
33.931446837498456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-5.442230287967659

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.151831092321123

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6390465913937495

> <JCHEM_PKA_STRONGEST_BASIC>
3.940686763395696

> <JCHEM_POLAR_SURFACE_AREA>
203.13999999999996

> <JCHEM_REFRACTIVITY>
83.3374

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02607

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02938

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine Phosphonoacetic Acid

$$$$