4112 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 7 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 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 21 21 22 22 24 25 26 27 27 27 29 30 30 23 50 20 23 28 51 28 16 18 27 14 20 39 26 30 29 31 31 33 32 33 32 52 53 33 54 55 15 23 34 17 35 36 21 22 28 37 38 26 40 41 20 24 25 24 42 25 43 44 45 29 46 47 48 49 31 32 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 14 7 15 23 34 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 15.5875 12.1196 14.7273 15.5759 13.8439 8.6671 12.9914 6.029 6.029 4.269 3.403 4.269 2.5369 13.8555 13.8516 9.5312 14.7157 7.7991 11.2593 12.1234 9.5273 10.3991 14.7234 10.3914 11.2632 6.935 8.6709 14.7118 6.935 5.135 5.135 4.269 3.403 13.8579 13.2414 13.6373 15.3259 14.93 12.9938 7.3988 8.1958 8.9892 10.4015 10.389 11.8013 9.2909 8.6733 8.0509 7.4708 16.1256 15.5735 3.732 4.8059 2.5369 2 -0.2771 -1.2637 1.2262 -3.2771 -3.2704 1.7496 0.2329 1.2424 3.3117 3.2771 1.7771 0.2771 3.2771 -0.2704 -1.2704 1.2462 -1.7738 1.2529 0.2396 -0.2638 0.2463 1.7429 0.2262 -0.2571 1.2396 1.7563 2.7496 -2.7738 2.7979 1.7771 2.7771 1.2771 2.7771 0.3496 -1.1604 -1.8522 -1.8838 -1.192 0.8529 0.7795 0.7764 -0.0617 2.3629 -0.8771 1.5475 2.7472 3.3696 2.752 3.11 0.0308 -3.8971 -0.0329 -0.0329 3.8971 2.9671 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 14 16 16 19 19 21 22 26 30 30 26 30 29 31 31 33 32 33 15 21 22 24 25 24 25 29 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 704 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BF8000000000000000000000000000000000000003C5880000000000000B1FC00001E00100800000C28C19F043FF8BFC81200A80337F77C0082802D3512A009D8A1B874D88A6872C0DDF19465086C9602D8C9A7BCAF009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FBOZXECLQNJBKD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.17131583 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22N8O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 211 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.17131583 33 1 0 1 0 0 0 0 1 -1