15341110 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 20 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 4 -1 6 -1 2 3 4 5 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 20 22 22 24 24 25 25 26 26 26 27 27 27 28 29 30 30 30 32 32 32 21 31 33 33 34 34 15 18 20 16 19 40 17 22 44 19 23 45 21 23 23 54 55 27 31 53 16 17 35 36 37 38 39 19 21 41 42 43 24 25 28 46 29 47 28 29 31 30 33 48 49 50 32 51 52 34 56 57 2 2 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 15 8 17 16 35 2 1 27 14 30 33 48 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 15.3177 4.269 12.1196 14.3268 12.7542 16.1134 17.2147 6.029 6.029 8.6671 4.269 3.403 2.5369 12.9914 6.935 6.935 7.7991 5.135 5.135 6.0174 4.269 9.5312 3.403 10.3991 9.5273 11.2593 13.8555 11.2632 10.3914 14.6512 12.1234 15.6421 13.7211 16.2478 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 13.8173 11.8013 10.389 14.1607 14.8906 12.9938 2 2.5369 15.5635 16.2158 3.0616 0.5931 2.1339 2.9272 2.3866 2.4558 1.2098 -0.3723 -2.4416 -0.8794 -2.4069 -0.9069 -2.4069 0.6372 -0.8861 -1.9278 -0.3828 -0.9069 -1.9069 0.6277 -0.4069 -0.3761 -1.9069 -0.8728 0.6239 0.6306 1.1406 -0.3694 1.1272 0.5349 1.1339 0.6692 2.1315 1.4649 -0.2661 -2.5114 -1.8216 0.0937 0.0906 -3.0616 0.6348 1.2476 0.6205 -1.4994 -3.0269 -1.4928 0.9318 0.5218 -0.6774 1.7472 0.1556 -0.037 0.0172 -2.0969 -3.0269 0.0542 0.4342 8 8 8 8 5 8 8 8 8 8 8 8 8 6 11 11 12 12 15 18 18 22 22 24 25 26 26 27 19 23 21 23 17 19 21 24 25 28 29 28 29 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 854 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB800000008000000000000000000000000000000304080000000000000810000001E00100000000C28C1980433C883C00000A80225D27C008200012502000988818864C88A6032C0D5B19421086C9602D8C9C7BCAF009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(2S)-2-[[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]-oxomethyl]amino]pentanedioate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(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]pentanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(2S)-2-[[4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(2S)-2-[[4-[[(6S)-2-amino-4-keto-5-methyl-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]glutarate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H25N7O6.Ca/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);/q;+2/p-2/t12-,13-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VWBBRFHSPXRJQD-QNTKWALQSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.1335723 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H23CaN7O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.5 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-].[Ca+2] 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-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 204 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.1335723 34 2 2 0 0 0 0 0 2 -1