Mrv0541 02231215592D          

 30 31  0  0  1  0            999 V2000
   -4.7489    0.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1080    0.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -0.8885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2941   -1.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -0.8023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8025   -0.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -1.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -2.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598   -1.6610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -0.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02711

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCCOP(O)(O)=O)C2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1

> <INCHI_KEY>
VBXZSBKAJFXURR-QXFUBDJGSA-N

> <FORMULA>
C14H23N4O11P

> <MOLECULAR_WEIGHT>
454.3264

> <EXACT_MASS>
454.11009411

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.060279273227873

> <JCHEM_AVERAGE_POLARIZABILITY>
41.02513323409566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}butoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.914293275666667

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.723392982734285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8051763585933827

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.42999999999995

> <JCHEM_REFRACTIVITY>
106.27699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02711

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03117

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2,6,8-Trioxo-9-[(2S,3R,4R)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate

$$$$