1.0 2016-09-30 22:42:10 UTC 2020-04-22 15:07:00 UTC BMDB0001182 BMDB01182 6,8-Dihydroxypurine 6,8-Purinediol 7,9-Dihydro-1H-purine-6,8-dione 7,9-Dihydro-8H-purin-8-one 8-Oxohypoxanthine Purine-6,8(1H,9H)-dione Purine-6,8-diol Purine-6,8-dione C5H4N4O2 152.1109 152.033425392 6,7,8,9-tetrahydro-3H-purine-6,8-dione 7,9-dihydro-3H-purine-6,8-dione 13231-00-0 O=C1NC2=C(N1)C(=O)N=CN2 InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11) BYUOBSUZYQAFJM-UHFFFAOYSA-N belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 6-oxopurines Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidazoles Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyrimidones Ureas Vinylogous amides 6-oxopurine Aromatic heteropolycyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Hypoxanthine Imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrimidine Pyrimidone Urea Vinylogous amide Aromatic heteropolycyclic compounds Solid water_solubility 0.167 mg/mL at 20 °C logp 0.246 logp -1.02 ALOGPS logs -1.94 ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 7.63 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac 6,7,8,9-tetrahydro-3H-purine-6,8-dione ChemAxon average_mass 152.1109 ChemAxon mono_mass 152.033425392 ChemAxon smiles O=C1NC2=C(N1)C(=O)N=CN2 ChemAxon formula C5H4N4O2 ChemAxon inchi InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11) ChemAxon inchikey BYUOBSUZYQAFJM-UHFFFAOYSA-N ChemAxon polar_surface_area 82.59 ChemAxon refractivity 44.32 ChemAxon polarizability 12.68 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 1116 Specdb::MsIr 1117 Specdb::MsIr 1118 Specdb::MsMs 10001 Specdb::MsMs 10002 Specdb::MsMs 10003 Specdb::MsMs 16673 Specdb::MsMs 16674 Specdb::MsMs 16675 Specdb::MsMs 2715736 Specdb::MsMs 2715737 Specdb::MsMs 2715738 Specdb::MsMs 2966706 Specdb::MsMs 2966707 Specdb::MsMs 2966708 Specdb::NmrOneD 8842 Specdb::NmrOneD 8843 Specdb::NmrOneD 8844 Specdb::NmrOneD 8845 Specdb::NmrOneD 8846 Specdb::NmrOneD 8847 Specdb::NmrOneD 8848 Specdb::NmrOneD 8849 Specdb::NmrOneD 8850 Specdb::NmrOneD 8851 Specdb::NmrOneD 8852 Specdb::NmrOneD 8853 Specdb::NmrOneD 8854 Specdb::NmrOneD 8855 Specdb::NmrOneD 8856 Specdb::NmrOneD 8857 Specdb::NmrOneD 8858 Specdb::NmrOneD 8859 Specdb::NmrOneD 8860 Specdb::NmrOneD 8861 Specdb::CMs 19011 Specdb::CMs 135713 Specdb::CMs 143447 FDB112171 75117 83252 Ohtsuka, Yozo; Sugimoto, Kikuo. Oxazolopyrimidines. III. Formation of 6,8-dihydroxypurine by the oxidation of 7-aminooxazolo[5,4-d]pyrimidine with hydrogen peroxide-acetic acid. Bulletin of the Chemical Society of Japan (1970), 43(7), 2281.