Mrv0541 02231220322D          

 22 23  0  0  1  0            999 V2000
   19.0493  -10.0977    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5139   -8.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3944   -7.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9491   -9.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5644   -9.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7168   -9.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5343  -10.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3819  -10.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8933   -3.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5879   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8465   -6.7545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4340   -5.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1790   -8.0644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4340   -8.8491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8465   -7.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2591   -8.8491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7439   -9.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5139   -6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1790   -6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2591   -5.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439   -4.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4084   -4.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  1  0  0  0
  5 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 22  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006032

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)OC([C@@H]1O)N1C=NC(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/t6-,8-,9-,10?/m1/s1

> <INCHI_KEY>
RDQUQBHPMYFYMX-XIWVQZPPSA-N

> <FORMULA>
C10H15N2O9P

> <MOLECULAR_WEIGHT>
338.2079

> <EXACT_MASS>
338.0515166

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.94000957343873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1-[(3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-4-yl}acetic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-3.567933298842268

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.398128613729099

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2217870822945036

> <JCHEM_PKA_STRONGEST_BASIC>
5.904492152576091

> <JCHEM_POLAR_SURFACE_AREA>
171.57

> <JCHEM_REFRACTIVITY>
67.41760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[(3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006032

> <GENERIC_NAME>
Imidazoleacetic acid ribotide

> <SYNONYMS>
1-(5-O-phosphono-b-D-ribofuranosyl)-1H-Imidazole-4-acetic acid; 1-(5-O-phosphono-beta-delta-ribofuranosyl)-1H-Imidazole-4-acetic acid; 1-(5-Phosphoribosyl)imidazole-4-acetate; 1-b-D-ribofuranosyl-Imidazole-4-acetic acid 5'-(dihydrogen phosphate); 1-b-D-ribofuranosyl-Imidazole-4-acetic acid 5'-phosphate; 1-beta-delta-ribofuranosyl-Imidazole-4-acetic acid 5'-(dihydrogen phosphate); 1-beta-delta-ribofuranosyl-Imidazole-4-acetic acid 5'-phosphate; 1-Ribosylimidazole-4-acetic acid 5'-phosphate; Imidazole-4-acetic acid ribotide; [1-(5-phosphoribofuranosyl)imidazol-4-yl]acetic acid; [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid

$$$$