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 3.4.6.11 Cactvs xemistry.com 2019.06.18 889 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 00000371E07BB800000000000000000000000000000000000000304080000000000000810000001E00100800000C28C1980431C882C00200A80325F27C008200012502000988819864C88A6032C0D5B18461086C9602D8C9C7BCAF009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (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 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-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-[(2-amino-4-oxo-7,8-dihydro-1<I>H</I>-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[4-[(2-amino-4-keto-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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 1.0.5 InChI iupac.org 2019.06.18 OZRNSSUDZOLUSN-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.15533142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H21N7O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 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 2.1.5 OEChem openeye.com 2019.06.18 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 3.4.6.11 Cactvs xemistry.com 2019.06.18 208 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.15533142 32 1 1 0 0 0 0 0 1 -1