Mrv1652309122018102D          

 22 23  0  0  0  0            999 V2000
10001.7525 9999.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.152210000.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.868710000.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.1522 9999.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5901 9998.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.330910000.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7981 9998.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.615710000.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.900310000.5597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.312410001.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.181210000.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.486610001.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.711810000.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.044410000.1558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2993 9999.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.1243 9999.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.379210000.1558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.771510000.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.104110000.5505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.359010001.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.184010001.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.438910000.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
  1 18  1  0  0  0  0
 22  2  1  0  0  0  0
 17 19  1  1  0  0  0
 16  5  1  6  0  0  0
 14  6  1  1  0  0  0
 15  7  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB01481

> <DATABASE_NAME>
YMDB

> <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_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_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>
aica ribonucleotide

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01481

> <GENERIC_NAME>
Acadesine

> <SYNONYMS>
1-(5-phosphoribosyl)-5-amino-4-imidazolecarboxamide; 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide; 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide; 5-Amino-4-imidazole carboxamide ribonucleotide; 5-amino-4-imidazolecarboxamide ribotide; 5-aminoimidazole-4-carboxamide ribotide; 5-phospho-ribosyl-5-amino-4-imidazole carboxamide; 5-phosphoribosyl-4-carbamoyl-5-aminoimidazole; 5-phosphoribosyl-5-amino-4-imidazolecarboxamide; 5'-P-ribosyl-5-amino-4-imidazole carboxamide; 5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide; 5'-phosphoribosyl-5-amino-4-imidazole carboxamide; 5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide; AICA ribonucleotide; aicar; aminoimidazole carboxamide ribonucleotide; Z-nucleotide

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