
  Mrv0541 02231219482D          

 24 26  0  0  1  0            999 V2000
   13.4713  -10.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510   -9.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7398  -11.3031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1880   -9.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510   -8.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0344  -10.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0685  -10.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4833  -12.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1880   -8.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0344   -8.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215   -9.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122  -11.3031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6611  -12.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9660  -12.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215   -8.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6955  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6314  -11.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1744  -12.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6558   -8.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733  -11.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0473  -11.5764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289  -11.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510  -10.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435  -12.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  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
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB03882

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1

> <INCHI_KEY>
ZMRGXEJKZPRBPJ-SYQHCUMBSA-N

> <FORMULA>
C14H19N2O7P

> <MOLECULAR_WEIGHT>
358.2836

> <EXACT_MASS>
358.092987484

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12708648100771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.513658450999334

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.44340389593101

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2246976829386815

> <JCHEM_PKA_STRONGEST_BASIC>
5.805156458191586

> <JCHEM_POLAR_SURFACE_AREA>
134.27

> <JCHEM_REFRACTIVITY>
82.5201

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ribazole-5'-P

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03882

> <GENERIC_NAME>
N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole

> <SYNONYMS>
alpha-Ribazole 5'-phosphate; alpha-Ribazole-5'-P; alpha-Ribazole-5'-PO4; N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole; N1-(5-Phospho-alpha-delta-ribosyl)-5,6-dimethylbenzimidazole

$$$$
