98792 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 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 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 22 22 23 23 23 26 26 27 27 28 29 25 50 24 25 32 53 30 32 17 19 40 14 24 43 18 22 44 16 21 19 31 47 30 31 31 51 52 15 25 33 20 34 35 17 18 36 37 38 39 21 32 41 42 30 26 27 24 28 29 28 45 29 46 48 49 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 14 8 15 25 33 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 15.5875 12.1196 14.7273 15.5759 4.269 13.8439 6.029 12.9914 8.6671 6.029 4.269 3.403 2.5369 13.8555 13.8516 6.935 6.935 7.7991 5.135 14.7157 5.135 9.5312 11.2593 12.1234 14.7234 10.3991 9.5273 11.2632 10.3914 4.269 3.403 14.7118 13.8579 13.6373 13.2414 7.1441 7.5459 8.1958 7.3988 6.0218 14.93 15.3259 12.9938 8.6694 10.4015 8.9892 4.269 11.8013 10.389 16.1256 2 2.5369 15.5735 0.2944 1.281 -1.2089 3.2944 -0.2598 3.2877 -3.2944 -0.2156 -1.7323 -1.2251 -3.2598 -1.7598 -3.2598 0.2877 1.2877 -1.739 -2.7806 -1.2356 -2.7598 1.7911 -1.7598 -1.2289 -0.2223 0.2811 -0.2089 -1.7256 -0.2289 -1.2223 0.2744 -1.2598 -2.7598 2.7911 -0.3323 1.8695 1.1777 -3.3643 -2.6745 -0.7591 -0.7622 -3.9144 1.2093 1.9011 -0.8356 -2.3523 -2.3456 0.079 -3.8798 -1.5302 0.8944 -0.0135 -2.9498 -3.8798 3.9144 8 8 8 8 5 8 8 8 8 8 8 8 8 11 11 12 12 14 19 21 22 22 23 23 26 27 19 31 30 31 8 21 30 26 27 28 29 28 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 889 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 7 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07BB800000000000000000000000000000000000000304080000000000000810000001E00100800000C28C1980431C882C00200A80325F27C008200012502000988819864C88A6032C0D5B18461086C9602D8C9C7BCAF009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[4-[(2-amino-4-keto-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C19H21N7O6/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/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OZRNSSUDZOLUSN-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 443.155331 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C19H21N7O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 443.41334 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 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 1.7.4 OEChem openeye.com 2011.09.13 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 3.384 Cactvs xemistry.com 2011.09.13 208 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 443.155331 32 1 1 0 0 0 0 0 1 826