108194 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 48 49 50 51 52 53 54 55 56 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 20 20 22 22 23 23 25 25 26 26 27 29 29 29 30 30 30 31 31 31 21 28 32 55 32 33 56 33 14 16 18 15 16 20 17 19 41 19 24 42 21 24 24 47 48 28 29 50 15 17 34 35 36 37 38 39 40 19 21 22 23 25 43 26 44 27 45 27 46 28 30 32 49 31 51 52 33 53 54 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 14 7 15 17 34 3 1 29 13 30 32 49 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 12.318 6.31 3.81 5.31 2.31 3.81 12.3398 10.81 14.0719 14.9819 14.0878 15.8579 6.31 12.3398 11.3936 11.3936 13.2059 13.2059 14.0719 9.81 13.1898 9.31 9.31 14.9899 8.31 8.31 7.81 6.81 5.31 4.81 3.81 4.81 3.31 12.2742 10.8562 11.6446 11.6446 10.8562 12.8073 13.6044 14.6088 15.5152 9.62 9.62 8 8 15.8602 16.3936 5.62 6.62 5.3926 4.7023 3.2274 3.9177 3.5 2 2.248 0.5825 -2.0156 -2.8816 0.5825 1.4485 0.2165 -0.2835 -0.7835 0.7233 2.2858 2.2616 -1.1495 -0.7835 -1.0882 0.5212 -1.2835 0.7165 0.2165 -0.2835 1.758 0.5825 -1.1495 1.7649 0.5825 -1.1495 -0.2835 -0.2835 -1.1495 -0.2835 -0.2835 -2.0156 0.5825 -1.4 -1.3975 -1.6552 1.0881 0.8304 -1.7585 -1.7585 -1.0935 0.4071 1.1194 -1.6865 1.1194 -1.6865 2.8816 1.9495 -1.6865 -1.6865 -0.0715 0.3271 -0.4956 -0.8941 -2.5525 1.1194 8 8 8 8 3 8 8 8 8 8 8 8 8 6 10 10 11 11 14 18 18 20 20 22 23 25 26 29 19 24 21 24 17 19 21 22 23 25 26 27 27 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 911 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000160000000304080000000000040810000001E00100800000C28C1980431C883C00200A80225D27C008200012502000988818864C88A6032C0D5B19461086C9602D8C9E7BCAF009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[4-(3-amino-1-oxo-4,5,6,6<I>a</I>,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[4-(3-azanyl-1-oxidanylidene-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)phenyl]carbonylamino]pentanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[4-(3-amino-1-keto-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]glutaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QYNUQALWYRSVHF-ABLWVSNPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.17098148 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N7O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2CN(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2CN(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 190 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.17098148 33 2 1 1 0 0 0 0 1 -1