46926249 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 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 12 15 10 11 9 11 13 10 12 14 8 11 16 9 12 9 10 17 18 19 20 21 22 23 24 25 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 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 2 3.732 7.1279 5.5443 2.866 5.5443 3.732 4.5981 4.5981 3.732 6.1279 2.866 5.855 2 2 5.7369 5.2656 6.0476 6.4443 2.31 1.4631 1.69 1.38 2 2.62 -1 2 -0 -0.8047 0.5 0.8047 -1 0.5 -0.5 1 0 -0.5 -1.7552 1 -2 1.394 -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 9 11 10 12 8 11 9 12 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 412 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 1 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 00000371C073B000000000000000000000000000000100000000200000000000000040000000001E00100000000808018006030003C00400A800055074008000010000000100008800408040000008201000000807020000400000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,9-dimethyl-7<I>H</I>-purine-6,8-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,9-dimethyl-7H-purine-6,8-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H10N4O3/c1-11-5-4(9-7(11)14)6(13)12(2)8(10-5)15-3/h1-3H3,(H,9,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDVFNSHOEYLXJD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.07529019 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H10N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C(=N2)OC)C)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C(=N2)OC)C)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.07529019 15 0 0 0 0 0 0 0 1 2