10 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 8 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 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 22 24 24 25 25 26 26 26 27 27 27 28 28 28 29 30 32 32 32 21 22 31 33 56 33 34 57 34 15 18 40 16 19 41 17 20 22 19 23 42 21 23 26 31 51 23 54 55 16 17 35 36 37 38 39 19 21 24 25 43 29 44 30 45 28 33 46 29 30 31 32 47 48 49 50 34 52 53 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 15 8 16 17 35 3 1 26 13 28 33 46 3 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 13.8116 8.5991 6.001 2.5369 3.403 2.5369 4.269 12.0632 12.0632 9.4651 13.8232 14.7292 5.135 15.5933 11.1972 11.1972 10.3312 12.9292 12.9292 8.5991 13.8232 9.4651 14.7292 8.5991 7.7331 4.269 6.8671 4.269 7.7331 6.8671 6.001 3.403 3.403 3.403 11.1972 10.5866 10.9851 10.7297 9.9326 12.0632 12.0632 13.816 10.0021 9.136 7.7331 4.269 4.8796 4.481 7.7331 6.3301 5.135 2.7924 3.1909 16.1315 15.591 2 2.5369 -0.1981 -3.2327 1.2673 0.2673 -1.2327 3.2673 3.2673 -1.2327 -3.2327 -1.7327 -3.2674 -1.7119 -0.2327 -3.2568 -1.7327 -2.7327 -1.2327 -1.7327 -2.7327 -1.2327 -1.198 -2.7327 -2.7535 -0.2327 -1.7327 0.2673 -0.2327 1.2673 0.2673 -1.2327 0.2673 1.7673 -0.2327 2.7673 -1.1127 -2.625 -3.3153 -0.7577 -0.7577 -0.6127 -3.8527 -3.8873 -3.0427 0.0773 -2.3527 -0.3527 1.1596 1.8499 0.8873 -1.5427 -0.8527 1.875 1.1847 -2.9489 -3.8768 -0.0427 3.8873 8 8 8 8 3 8 8 8 8 8 8 3 8 8 11 11 12 12 15 18 18 20 20 24 25 26 27 27 19 23 21 23 17 19 21 24 25 29 30 28 29 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 911 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 00000371E07BB800000000000000000000000000000000000000304080000000000000810000001E00100800000C28C1980631C883C00200A80225D2FC008200012502000988818864C88A6032C0D5B19461086C9602D8C9C7BCAF009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formyl-amino]benzoyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formylamino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1<I>H</I>-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[(2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-methanoyl-amino]phenyl]carbonylamino]pentanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[(2-amino-4-keto-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formyl-amino]benzoyl]amino]glutaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AUFGTPPARQZWDO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.16589610 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H23N7O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=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)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 216 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.16589610 34 2 0 2 0 0 0 0 1 -1