1.0 2016-10-03 18:22:49 UTC 2020-04-22 15:45:56 UTC BMDB0011681 BMDB11681 Inosine 2'-phosphate Inosine 2'-phosphoric acid 2' Inosine monophosphate 2'-IMP Inosine 2'-monophosphate {[(2R,3R,4R,5R)-4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonate C10H13N4O8P 348.206 348.047099924 {[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-3-yl]oxy}phosphonic acid [(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-3H-purin-9-yl)oxolan-3-yl]oxyphosphonic acid OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)N1C=NC2=C1NC=NC2=O InChI=1S/C10H13N4O8P/c15-1-4-6(16)7(22-23(18,19)20)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 PGZVUSPTYXQADT-KQYNXXCUSA-N belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Pentose phosphates 6-oxopurines Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hypoxanthines Monoalkyl phosphates N-substituted imidazoles Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Primary alcohols Pyrimidones Secondary alcohols Tetrahydrofurans Vinylogous amides 6-oxopurine Alcohol Alkyl phosphate Aromatic heteropolycyclic compound Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hypoxanthine Imidazole Imidazopyrimidine Monoalkyl phosphate N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Pentose phosphate Phosphoric acid ester Primary alcohol Purine Pyrimidine Pyrimidone Secondary alcohol Tetrahydrofuran Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -1.54 ALOGPS logs -2.03 ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 0.68 ChemAxon pka_strongest_basic 2.74 ChemAxon iupac {[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 348.206 ChemAxon mono_mass 348.047099924 ChemAxon smiles OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)N1C=NC2=C1NC=NC2=O ChemAxon formula C10H13N4O8P ChemAxon inchi InChI=1S/C10H13N4O8P/c15-1-4-6(16)7(22-23(18,19)20)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ChemAxon inchikey PGZVUSPTYXQADT-KQYNXXCUSA-N ChemAxon polar_surface_area 175.73 ChemAxon refractivity 71.77 ChemAxon polarizability 28.69 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 12694 Specdb::CMs 39763 Specdb::CMs 172101 Specdb::MsMs 293887 Specdb::MsMs 293888 Specdb::MsMs 293889 Specdb::MsMs 334474 Specdb::MsMs 334475 Specdb::MsMs 334476 Specdb::MsMs 2443918 Specdb::MsMs 2443919 Specdb::MsMs 2443920 Specdb::MsMs 2522028 Specdb::MsMs 2522029 Specdb::MsMs 2522030 Specdb::NmrOneD 93952 Specdb::NmrOneD 93953 Specdb::NmrOneD 93954 Specdb::NmrOneD 93955 Specdb::NmrOneD 93956 Specdb::NmrOneD 93957 Specdb::NmrOneD 93958 Specdb::NmrOneD 93959 Specdb::NmrOneD 93960 Specdb::NmrOneD 93961 Specdb::NmrOneD 93962 Specdb::NmrOneD 93963 Specdb::NmrOneD 93964 Specdb::NmrOneD 93965 Specdb::NmrOneD 93966 Specdb::NmrOneD 93967 Specdb::NmrOneD 93968 Specdb::NmrOneD 93969 Specdb::NmrOneD 93970 Specdb::NmrOneD 93971 FDB028369 18556963 18601915 144835