Mrv0541 07191211002D          
 
 24 26  0  0  1  0            999 V2000
   17.6010  -11.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0779  -12.9290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8771  -11.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1014  -10.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8240  -13.7136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4109  -12.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8808  -10.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1607  -11.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5935  -10.1242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9978  -13.7136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2258  -14.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7438  -12.9290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1797   -9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4141  -11.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5770  -14.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0275  -12.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4103  -10.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1797   -9.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7129  -11.7009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5733  -15.2486    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3111  -12.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470  -15.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3957  -15.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6085  -16.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03315

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
ZDPUTNZENXVHJC-UUOKFMHZSA-N

> <FORMULA>
C10H14N5O8P

> <MOLECULAR_WEIGHT>
363.2206

> <EXACT_MASS>
363.057998961

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9627552483554465

> <JCHEM_AVERAGE_POLARIZABILITY>
30.781448502475243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.2499616193161955

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.896956594640121

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.025280528886017

> <JCHEM_PKA_STRONGEST_BASIC>
0.35154326332559493

> <JCHEM_POLAR_SURFACE_AREA>
201.74999999999997

> <JCHEM_REFRACTIVITY>
75.49399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03315

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00169

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine 3'-monophosphate

> <SYNONYMS>
3'-GMP; 3'-Guanylic acid; Guanosine 3'-phosphate; Guanosine-3'-monophosphate; Guanylic acid

$$$$