17756791 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 29 30 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 12 13 13 13 14 15 16 16 16 18 18 18 20 17 19 20 8 10 16 9 11 10 19 17 19 29 9 12 14 11 17 15 21 14 15 18 22 20 23 24 25 26 27 28 30 2 2 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 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 29 30 7.8167 9.5984 2.542 6.0682 6.0682 7.8282 8.7343 5.2022 5.2022 6.9343 6.9343 4.3083 3.4022 4.3083 3.4022 6.0682 7.8282 2.5381 8.7343 2.5381 4.3154 4.3154 6.6882 6.0682 5.4482 2.2261 2.0024 2.8502 9.27 2 -2.0294 1.0294 2.0294 1.0052 -0.9948 1.0399 -0.5156 0.5052 -0.4948 0.5052 -0.4948 1.0399 -0.5156 -1.0294 0.526 2.0052 -1.0294 -1.0189 0.526 1.0294 1.6598 -1.6494 2.0052 2.6252 2.0052 -0.4832 -1.331 -1.5547 -0.8277 0.7214 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 8 8 9 11 12 13 13 8 10 9 11 10 19 17 19 9 12 14 17 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 554 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 00000371C073B000000000000000000000000000000000000000304080000000000000810000001E00100000000C08A1980633C083C00000A8032F72F4008200012502000188012874C888603AC0DD91942108608522C8C9871C89809E88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,10-dimethyl-2,4-dioxo-benzo[g]pteridine-8-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,10-dimethyl-2,4-dioxo-8-benzo[g]pteridinecarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,10-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridine-8-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-diketo-7,10-dimethyl-benzo[g]pteridine-8-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10N4O3/c1-6-3-8-9(4-7(6)5-18)17(2)11-10(14-8)12(19)16-13(20)15-11/h3-5H,1-2H3,(H,16,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JDEMVNYMYPJJIM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.07529019 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C=O)N(C3=NC(=O)NC(=O)C3=N2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C=O)N(C3=NC(=O)NC(=O)C3=N2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.07529019 20 0 0 0 0 0 0 0 1 3