250388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 17 11 12 13 9 12 14 10 13 15 11 13 16 10 12 10 11 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 9 1 5 10 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.5981 3.732 7.1279 2 5.5443 3.732 2.866 5.5443 4.5981 4.5981 3.732 6.1279 2.866 5.7369 3.732 2.3291 5.135 1.31 1.81 -0.19 -1.19 0.6147 -1.19 0.31 -0.9947 0.31 -0.69 0.81 -0.19 -0.69 1.204 -1.81 0.62 1.62 3 9 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 362 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718063B8000000000000000000000000000001000000002C0000000000000040000000000E0010080000080C018000010002C00200280003303406000001000000010001E000018240080040201400000805221000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-3,7-dihydropurine-2,6,8-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-3,7-dihydropurine-2,6,8-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-3,7-dihydropurine-2,6,8-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-3,7-dihydropurine-2,6,8-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-oxidanyl-3,7-dihydropurine-2,6,8-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxyuric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LTQYPAVLAYVKTK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.02325462 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H4N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12=NC(=O)NC1(C(=O)NC(=O)N2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12=NC(=O)NC1(C(=O)NC(=O)N2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 120 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.02325462 13 1 0 1 0 0 0 0 1 -1