193793 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 1 1 1 1 1 1 1 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 5 6 7 7 8 9 9 10 11 11 12 13 14 15 15 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 33 33 33 34 36 36 36 37 37 37 38 39 39 39 40 41 41 41 42 42 42 44 44 44 45 45 46 46 47 47 48 48 48 49 49 50 50 51 51 52 52 54 54 55 55 56 56 57 58 58 58 60 61 63 63 63 65 65 65 68 68 35 57 32 34 35 38 40 43 106 43 59 115 57 62 116 59 62 64 66 119 66 69 122 69 30 38 40 44 51 58 49 53 93 50 56 94 45 102 103 47 104 105 53 67 109 52 112 113 64 67 67 117 118 68 120 121 31 32 35 33 34 70 36 43 71 72 37 39 73 74 41 75 76 42 45 77 78 46 47 79 80 48 81 82 49 50 83 59 84 54 55 62 85 52 86 87 88 89 90 91 53 64 66 92 60 95 61 96 60 61 63 97 98 99 100 101 65 107 108 68 110 111 69 114 1 1 2 2 2 2 2 1 1 2 1 1 2 1 1 2 2 2 1 1 2 1 1 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30 19 32 31 35 2 1 31 30 33 34 70 3 1 44 20 49 50 83 3 1 45 23 39 59 84 1 1 47 24 41 62 85 1 1 52 26 48 66 92 1 1 68 29 65 69 114 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 7.5998 9.9659 6.2602 6.7338 9.6327 8.4659 7.2811 6.1677 10.6979 5.8678 2.5826 8.9659 3.175 13.7023 14.2147 12.8878 4.1357 5.0018 9.3319 13.666 15.4621 12.796 10.6979 4.462 16.3061 12.9291 15.4343 17.1663 6.7338 8.4659 7.6998 8.9659 7.8735 6.7601 7.5998 8.4659 5.9941 9.9747 8.9659 9.3319 5.0544 10.9595 7.1074 13.662 9.8319 10.1979 4.2884 11.6023 14.5661 12.796 14.5741 12.5871 15.442 10.1979 11.0639 11.93 6.7338 12.8039 9.8318 11.0639 11.93 3.3486 6.7338 14.5702 5.8678 13.2299 16.3023 5.8678 5.0018 8.2824 8.4561 8.1835 7.9909 7.9909 6.469 5.6841 8.3553 9.4043 4.5794 5.3644 11.4964 10.7474 13.1257 10.3688 3.8134 11.0653 11.8143 14.1706 14.9689 12.5839 12.1854 12.1886 16.0037 13.3329 9.661 11.0639 13.118 12.2694 12.4898 11.0639 12.4669 11.2349 10.6979 3.987 5.0446 6.8061 6.9459 7.3444 16.8442 5.6557 5.2572 13.5397 12.5306 6.4047 10.6978 2 17.164 17.7045 14.6132 7.2708 6.7338 3.5988 -2.841 -2.207 -1.9063 -2.341 -2.5467 0.659 1.9142 0.5874 -5.9391 -2.841 0.2041 -5.9391 -1.4235 6.7076 -2.6182 -3.7315 -5.841 -7.341 -0.841 4.7006 3.6729 2.159 -3.939 0.8881 5.2177 -1.0861 6.7143 6.721 -6.341 -1.341 -0.6982 -2.207 0.2866 -1.0402 -1.841 -3.073 -0.3974 -1.607 -3.9391 0.159 -0.7395 -1.4334 0.9294 3.659 -4.4391 0.659 -0.0967 -2.1994 3.1417 3.159 5.211 -2.0258 4.7143 1.659 0.159 1.659 -3.341 5.2073 -5.4391 2.159 0.659 -0.4387 -4.341 6.211 -4.841 -2.7918 6.2177 -5.841 -6.341 -0.4861 0.0746 0.8235 -2.6745 -3.4716 0.0011 0.1395 -4.0467 -3.5007 -1.138 -1.2764 -1.1234 -0.8508 3.97 -4.7491 0.3019 -2.5094 -2.782 2.6642 2.6703 3.7416 3.0513 -1.5508 3.3712 1.849 1.969 -0.461 5.7418 5.5214 4.6728 2.779 0.349 -4.249 -3.319 1.2867 1.1002 2.3127 -4.9236 -4.2333 4.9097 -4.2584 -4.9486 -0.9784 -0.6111 -5.531 -6.5591 -0.008 7.341 6.4131 -3.0931 -6.031 -6.961 -6.151 8 8 8 8 6 3 3 6 8 8 5 8 8 6 8 8 8 8 6 25 25 27 27 30 31 44 45 46 46 47 51 51 52 54 55 56 56 68 53 67 64 67 19 33 50 23 54 55 24 53 64 26 60 61 60 61 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 25 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FFE00000000000000000000000000000000000000304080000000000000810000001E00100800000DACC1980433C883C00600A802A5D27C008200012502000988818864C88A603EC8D5B19761086CB422D8C9C7BFFFEABE88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-4-carboxy-butanoyl]-[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxy-butanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-dioxo-dodecanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-4-carboxy-1-oxobutoxy]-oxomethyl]-6-[[(4S)-4-amino-4-carboxy-1-oxobutyl]-[[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]-7-(carboxymethyl)-5,8-dioxododecanedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,6<I>R</I>,11<I>S</I>)-2,11-diamino-6-[[(4<I>S</I>)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4<I>S</I>)-4-amino-4-carboxybutanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-dioxododecanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-dioxododecanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,6R,11S)-2,11-bis(azanyl)-6-[[4-[(2-azanyl-5-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]carbonyl-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]oxycarbonyl-7-(2-hydroxy-2-oxoethyl)-5,8-bis(oxidanylidene)dodecanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-4-carboxy-butanoyl]-[4-[(2-amino-4-keto-5-methyl-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxy-butanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-diketo-dodecanedioic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C40H53N11O18/c1-50-19(16-47-31-30(50)32(58)49-39(45)48-31)15-46-18-4-2-17(3-5-18)33(59)51(27(54)12-8-23(43)36(64)65)40(26(53)11-7-22(42)35(62)63,38(68)69-29(57)13-9-24(44)37(66)67)20(14-28(55)56)25(52)10-6-21(41)34(60)61/h2-5,19-24,46H,6-16,41-44H2,1H3,(H,55,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H4,45,47,48,49,58)/t19?,20?,21-,22-,23-,24-,40+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WNRFVFOPCUPRFK-JPUKBXPDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -14.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 975.35700388 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H53N11O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 975.9 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)N(C(=O)CCC(C(=O)O)N)C(C(CC(=O)O)C(=O)CCC(C(=O)O)N)(C(=O)CCC(C(=O)O)N)C(=O)OC(=O)CCC(C(=O)O)N SMILES Isomeric 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)N(C(=O)CC[C@@H](C(=O)O)N)[C@](C(CC(=O)O)C(=O)CC[C@@H](C(=O)O)N)(C(=O)CC[C@@H](C(=O)O)N)C(=O)OC(=O)CC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 500 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 975.35700388 69 7 5 2 0 0 0 0 1 -1