1072 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 25 25 25 26 26 26 11 37 13 38 14 39 20 47 24 27 12 15 16 17 19 16 27 24 27 46 12 13 28 29 30 14 31 20 32 17 18 19 22 21 33 24 34 35 23 25 23 36 26 40 41 42 43 44 45 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 11 1 12 13 28 3 1 13 2 11 14 31 3 1 14 3 13 20 32 3 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 3.7981 5.5301 2.932 2.932 7.2785 9.0602 5.5301 5.5301 7.2901 8.1962 4.6641 5.5301 4.6641 3.7981 4.6641 6.3961 4.6641 3.7702 6.3961 3.7981 2.8641 3.7702 2.8641 7.2901 2 2 8.1962 4.6641 6.1407 5.7422 4.6641 3.7981 3.7773 4.4087 4.0101 3.7773 3.2611 5.5301 2.3951 2.3121 1.4643 1.6879 1.6879 1.4643 2.3121 8.7319 2.932 -0.0427 1.9573 1.4573 3.4573 -4.0773 -1.0186 -1.0427 -3.0427 -1.008 -2.5635 0.4573 -0.0427 1.4573 1.9573 -1.5427 -1.5427 -2.5427 -1.008 -2.5427 2.9573 -1.5219 -3.0774 -2.5635 -3.0774 -1.0186 -3.0668 -1.5219 -0.1627 -0.1504 0.5399 2.0773 1.3373 -0.3881 2.8496 3.5399 -3.6973 0.2673 2.5773 1.7673 -0.4828 -0.7065 -1.5543 -2.5311 -3.3789 -3.6026 -2.8756 4.0773 8 8 8 8 8 8 8 8 3 3 3 8 8 8 8 8 8 8 7 7 8 8 9 9 10 10 11 13 14 15 15 17 18 19 21 22 15 16 17 19 16 27 24 27 1 2 3 17 18 22 21 24 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800000000000000000000000000000000000000304080000000000000810000001E00100800000C1CE1980633C083C00200A803277274008200012102000188012874888B702AC0D991946008678522D9C807F090820E88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,8-dimethyl-10-[2,3,4,5-tetrakis(oxidanyl)pentyl]benzo[g]pteridine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AUNGANRZJHBGPY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.13828437 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H20N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 155 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.13828437 27 3 0 3 0 0 0 0 1 -1