Mrv1652309042000352D          

 15 15  0  0  0  0            999 V2000
 9999.234310000.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9491 9999.7893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.234310001.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.663110000.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9491 9998.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3785 9999.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.093910000.2012    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.681510000.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8072 9999.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.506210000.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.847710000.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1803 9999.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4352 9999.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2602 9999.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5151 9999.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00089

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1

> <INCHI_KEY>
HFYBTHCYPKEDQQ-RITPCOANSA-N

> <FORMULA>
C6H11N2O6P

> <MOLECULAR_WEIGHT>
238.1351

> <EXACT_MASS>
238.035472606

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.78655716370441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-4.2779145684391855

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5993663135356275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.482402993615492

> <JCHEM_PKA_STRONGEST_BASIC>
5.78529472668903

> <JCHEM_POLAR_SURFACE_AREA>
135.9

> <JCHEM_REFRACTIVITY>
48.1795

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00089

> <GENERIC_NAME>
D-Erythro-imidazole-glycerol-phosphate

> <SYNONYMS>
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate; D-erythro-Imidazole-glycerol 3-phosphate; D-erythro-imidazole-glycerol phosphate; D-erythro-imidazoleglycerol-phosphate

$$$$