91443 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 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 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 22 22 22 23 23 23 24 24 25 25 26 26 26 27 28 29 29 29 20 30 31 54 31 32 55 32 14 17 38 15 18 39 16 19 40 18 21 41 20 21 22 30 47 21 52 53 15 16 33 34 35 36 37 18 20 24 25 23 31 42 29 43 44 27 45 28 46 27 28 30 48 49 32 50 51 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 14 7 15 16 33 3 1 22 12 23 31 42 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 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 9.5312 4.269 3.403 13.8555 13.8516 10.3991 9.5273 11.2593 11.2632 10.3914 14.7157 12.1234 14.7234 14.7118 6.9314 7.1441 7.5459 8.1958 7.3988 6.0218 6.0218 8.6694 4.269 13.8579 13.6373 13.2414 10.4015 8.9892 12.9938 11.8013 10.389 14.93 15.3259 2 2.5369 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 -1.2289 -1.2598 -2.7598 0.2877 1.2877 -1.7256 -0.2289 -0.2223 -1.2223 0.2744 1.7911 0.2811 -0.2089 2.7911 -1.119 -3.3643 -2.6745 -0.7591 -0.7622 -0.6051 -3.9144 -2.3523 -3.8798 -0.3323 1.8695 1.1777 -2.3456 0.079 -0.8356 -1.5302 0.8944 1.2093 1.9011 -2.9498 -3.8798 -0.0135 3.9144 8 8 8 8 3 8 8 8 8 5 8 8 8 8 10 10 11 11 14 17 17 19 19 22 24 25 26 26 18 21 20 21 16 18 20 24 25 12 27 28 27 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 834 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 8 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07BB800000000000000000000000000000000000000304080000000000000810000001E00100800000C28C1980431C882C00200A80225D27C008200012502000988818864C88A6032C0D5B19461086C9602D8C9C7BCAF009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-[[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-[[4-[(2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-[[4-[(2-amino-4-keto-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 MSTNYGQPCMXVAQ-KIYNQFGBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -0.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 445.170981 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C19H23N7O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 445.42922 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1C(NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1C(NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 207 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 445.170981 32 2 1 1 0 0 0 0 1 85