Mrv0541 02231216062D          

 29 30  0  0  1  0            999 V2000
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   -3.1603   -5.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -4.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3097   -4.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -4.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194   -5.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -4.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1537   -3.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -3.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.8326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -2.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4351   -0.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 10 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03812

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1

> <INCHI_KEY>
KPHFGOGGKPGLTM-LKEWCRSYSA-N

> <FORMULA>
C13H21N4O11P

> <MOLECULAR_WEIGHT>
440.2998

> <EXACT_MASS>
440.094444046

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0747979923527478

> <JCHEM_AVERAGE_POLARIZABILITY>
38.9418150737001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.431655946666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.690591822133382

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7637754761108921

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.42999999999995

> <JCHEM_REFRACTIVITY>
101.63239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03812

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02992

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7H-purin-7-Yl}propyl dihydrogen phosphate

$$$$