Mrv0541 02231219112D          

 22 23  0  0  1  0            999 V2000
    0.9082    0.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   -0.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7369    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -0.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -1.4077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9904    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    1.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -0.6206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7417   -1.4077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5676   -2.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -2.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    0.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    1.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    0.4427    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.3822    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
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  6  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01700

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
NOTGFIUVDGNKRI-UUOKFMHZSA-N

> <FORMULA>
C9H15N4O8P

> <MOLECULAR_WEIGHT>
338.2112

> <EXACT_MASS>
338.062749988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9121448761544715

> <JCHEM_AVERAGE_POLARIZABILITY>
28.56573109900927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-4.81241299868757

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.266347985457528

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2245998962218518

> <JCHEM_PKA_STRONGEST_BASIC>
4.804279678031426

> <JCHEM_POLAR_SURFACE_AREA>
203.37999999999997

> <JCHEM_REFRACTIVITY>
69.1421

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01700

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00407

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
AICA ribonucleotide

> <SYNONYMS>
1-(5'-phosphoribosyl)-5-amino-4-imidazolecarboxamide; 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide; 5-aminoimidazole-4-carboxamide ribotide; 5-phosphoribosyl-4-carbamoyl-5-aminoimidazole; 5'-phospho-ribosyl-5-amino-4-imidazole carboxamide; 5'-phosphoribosyl-5-amino-4-imidazolecarboxamide; acadesine 5'-monophosphate; AICA-ribonucleotide; AICAR

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