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Showing structure for FDB031073 (orotidine-5'-phosphate)
Mrv1652305122020442D 24 25 0 0 0 0 999 V2000 9999.103610001.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.895310001.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.366210000.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.3108 9998.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.879210001.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.080910000.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.0258 9999.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.3108 9998.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.797510000.0885 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9996.4477 9998.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.3845 9999.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.512210000.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.2106 9999.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.879310000.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.164810000.0869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.1648 9999.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8793 9998.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5938 9999.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.593810000.0869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9999.983010000.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.315610000.4917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.570510001.2763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.395510001.2763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.650410000.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 19 1 0 0 0 0 18 19 1 0 0 0 0 18 4 1 0 0 0 0 14 5 2 0 0 0 0 16 10 2 0 0 0 0 22 1 1 6 0 0 0 21 19 1 1 0 0 0 23 2 1 6 0 0 0 24 3 1 1 0 0 0 M END > <DATABASE_ID> FDB031073 > <DATABASE_NAME> foodb > <SMILES> O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 > <INCHI_KEY> KYOBSHFOBAOFBF-XVFCMESISA-N > <FORMULA> C10H13N2O11P > <MOLECULAR_WEIGHT> 368.1908 > <EXACT_MASS> 368.02569578 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 37 > <JCHEM_AVERAGE_POLARIZABILITY> 29.646566664527832 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid > <ALOGPS_LOGP> -1.67 > <JCHEM_LOGP> -2.911181674 > <ALOGPS_LOGS> -1.63 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 2.8807694070808423 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.21301296157929 > <JCHEM_PKA_STRONGEST_BASIC> -3.6645573647317757 > <JCHEM_POLAR_SURFACE_AREA> 203.16 > <JCHEM_REFRACTIVITY> 70.7438 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.61e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-carboxy-5'-uridylic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB031073 (orotidine-5'-phosphate)