15872156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 16 16 16 12 16 10 11 8 10 13 9 10 14 11 12 15 9 12 9 11 17 18 19 20 21 22 23 24 25 26 27 28 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 2 7.1279 3.732 5.5443 5.5443 2.866 3.732 4.5981 4.5981 6.1279 3.732 2.866 5.855 5.855 2 2 6.4443 6.0476 5.2656 5.2656 6.0476 6.4443 2.31 1.4631 1.69 1.38 2 2.62 -1 -0 2 0.8047 -0.8047 0.5 -1 0.5 -0.5 0 1 -0.5 1.7552 -1.7552 1 -2 1.5626 2.3446 1.9479 -1.9479 -2.3446 -1.5626 1.5369 1.31 0.4631 -2 -2.62 -2 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 8 8 8 10 9 10 11 12 9 12 9 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 440 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B000000000000000000000000000000100000000200000000000000040000000001E00000000000808018006030003000400A800055074008000010000000100008800408040000008201000000807020000400000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,7,9-trimethyl-purine-6,8-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,7,9-trimethylpurine-6,8-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,7,9-trimethylpurine-6,8-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,7,9-trimethylpurine-6,8-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,7,9-trimethyl-purine-6,8-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,7,9-trimethyl-purine-6,8-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZVQXCXPGLSBNCX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.09094026 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H12N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(N=C(N(C2=O)C)OC)N(C1=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(N=C(N(C2=O)C)OC)N(C1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.09094026 16 0 0 0 0 0 0 0 1 1