Mrv1652309042000322D 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 O 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 10000.5881 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 9999.711410000.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.044010000.1558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2989 9999.3712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.1239 9999.3712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.378810000.1558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10001.770610000.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.438010000.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.183110001.3351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10001.358110001.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.103210000.5505 0.0000 N 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 19 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 18 22 1 0 0 0 0 21 22 1 0 0 0 0 16 5 1 6 0 0 0 14 6 1 1 0 0 0 15 7 1 6 0 0 0 1 18 1 0 0 0 0 17 22 1 1 0 0 0 19 2 1 0 0 0 0 M END > <DATABASE_ID> CDB004976 > <DATABASE_NAME> CDB > <SMILES> NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1 > <INCHI_KEY> XFVULMDJZXYMSG-ZIYNGMLESA-N > <FORMULA> C9H14N3O9P > <MOLECULAR_WEIGHT> 339.1959 > <EXACT_MASS> 339.046765573 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 36 > <JCHEM_AVERAGE_POLARIZABILITY> 28.489435960826928 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazole-4-carboxylic acid > <ALOGPS_LOGP> -2.05 > <JCHEM_LOGP> -3.7317525536992675 > <ALOGPS_LOGS> -2.08 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 2.25890510038018 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.1825891616118538 > <JCHEM_PKA_STRONGEST_BASIC> 7.112770228283477 > <JCHEM_POLAR_SURFACE_AREA> 197.59 > <JCHEM_REFRACTIVITY> 67.3199 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.81e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazole-4-carboxylic acid > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB004976 > <GENERIC_NAME> 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid $$$$