790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 9 10 8 6 9 11 7 10 12 7 9 8 10 7 8 13 14 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.866 4.6783 2.866 4.6783 2 3.732 3.732 2.866 5.2619 2 4.8709 2.866 5.8819 1.4631 1.81 0.6147 -1.19 -0.9947 0.31 0.31 -0.69 0.81 -0.19 -0.69 1.204 -1.81 -0.19 -1 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 6 6 9 7 10 7 9 8 10 7 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 000003718063A000000000000000000000000000000160000000200000000000000040018000001E0010000000080801960405B016C99000A8010771740080802D9710A0015181A854408048084048201400800800024000600000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,7-dihydropurin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,7-dihydropurin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,7-dihydropurin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,7-dihydropurin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,7-dihydropurin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,7-dihydropurin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FDGQSTZJBFJUBT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 136.03851076 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C5H4N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 136.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC2=C(N1)C(=O)N=CN2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC2=C(N1)C(=O)N=CN2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 136.03851076 10 0 0 0 0 0 0 0 1 -1