119315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 11 12 8 10 13 8 12 9 12 10 11 10 14 15 9 11 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 4.269 7.6648 4.269 6.0812 6.0812 3.403 2.5369 5.135 5.135 3.403 4.269 6.6648 4.269 2 2.5369 -1.81 0.19 1.19 0.9947 -0.6147 -0.31 1.19 0.69 -0.31 0.69 -0.81 0.19 1.81 0.88 1.81 8 8 8 8 8 8 3 3 6 6 8 9 8 10 10 11 9 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 377 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 000003710063B000000000000000000000000000000100000000200000000000000040000000000E00100000000808018000010002C000002801033034000000010000000100012000008000080048000400000000020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3H-purine-6,8-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3H-purine-6,8-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3<I>H</I>-purine-6,8-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3H-purine-6,8-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-3H-purine-6,8-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3H-purine-6,8-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UBKVUFQGVWHZIR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 165.02867436 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C5H3N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 165.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C12=NC(=O)N=C1NC(=NC2=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C12=NC(=O)N=C1NC(=NC2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 165.02867436 12 0 0 0 0 0 0 0 1 -1