444412 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 57 58 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 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 19 19 19 21 21 23 23 24 24 25 25 25 26 26 26 27 27 27 28 29 31 31 31 20 30 32 57 32 33 58 33 14 17 19 15 18 39 16 21 43 18 22 44 20 22 25 30 52 22 53 54 15 16 34 35 36 37 38 18 20 40 41 42 23 24 28 45 29 46 27 32 47 28 29 30 31 48 49 50 51 33 55 56 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 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 14 7 16 15 34 2 1 25 12 27 32 47 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 57 58 4.269 12.1196 15.5875 14.7273 15.5759 13.8439 6.029 6.029 8.6671 4.269 3.403 12.9914 2.5369 6.935 6.935 7.7991 5.135 5.135 6.0174 4.269 9.5312 3.403 10.3991 9.5273 13.8555 11.2593 13.8516 11.2632 10.3914 12.1234 14.7157 14.7234 14.7118 6.9314 7.1441 7.5459 8.1958 7.3988 6.0218 6.6374 6.0102 5.3974 8.6694 4.269 10.4015 8.9892 13.8579 13.6373 13.2414 11.8013 10.389 12.9938 2 2.5369 14.93 15.3259 16.1256 15.5735 -0.2598 1.281 0.2944 -1.2089 3.2944 3.2877 -1.2251 -3.2944 -1.7323 -3.2598 -1.7598 -0.2156 -3.2598 -1.739 -2.7806 -1.2356 -1.7598 -2.7598 -0.2252 -1.2598 -1.2289 -2.7598 -1.7256 -0.2289 0.2877 -0.2223 1.2877 -1.2223 0.2744 0.2811 1.7911 -0.2089 2.7911 -1.119 -3.3643 -2.6745 -0.7591 -0.7622 -3.9144 -0.218 0.3948 -0.2323 -2.3523 -3.8798 -2.3456 0.079 -0.3323 1.8695 1.1777 -1.5302 0.8944 -0.8356 -2.9498 -3.8798 1.2093 1.9011 -0.0135 3.9144 8 8 8 8 5 8 8 8 8 8 8 5 8 8 10 10 11 11 14 17 17 21 21 23 24 25 26 26 18 22 20 22 16 18 20 23 24 28 29 12 28 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 865 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB800000000000000000000000000000000000000304080000000000000810000001E00100800000C28C1980433C883C00200A80225D27C008200012502000988818864C88A6032C0D5B19461086C9602D8C9C7BCAF009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-[[4-[[(6<I>S</I>)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[4-[[(6S)-2-amino-4-keto-5-methyl-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]glutaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZNOVTXRBGFNYRX-STQMWFEESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.18663154 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H25N7O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 199 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.18663154 33 2 2 0 0 0 0 0 1 -1