202223 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 8 8 8 8 8 8 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 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 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 41 42 42 42 43 43 44 44 45 45 46 46 47 47 48 49 49 49 50 50 50 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 60 60 61 61 62 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 70 71 71 72 73 73 74 74 76 76 76 80 80 80 41 42 41 43 40 55 49 51 51 60 39 110 50 64 55 66 45 118 46 120 47 122 64 71 52 123 54 124 56 127 57 128 58 129 63 131 65 134 68 138 69 139 72 73 143 74 152 44 75 48 77 61 76 121 53 78 59 79 67 80 130 75 144 145 75 146 147 77 148 149 77 150 151 78 153 154 78 155 156 79 157 158 79 159 160 40 43 56 41 81 82 44 45 83 62 84 46 85 47 86 48 87 48 88 90 53 54 89 51 52 91 92 60 72 57 93 58 94 61 95 96 97 59 98 59 99 100 70 101 63 102 103 104 105 65 106 67 107 66 108 73 109 68 111 69 112 71 113 114 115 116 74 117 119 125 126 132 133 135 136 137 140 141 142 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 1 1 1 1 1 2 1 2 1 1 1 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 39 6 40 43 56 1 1 40 3 41 39 81 2 1 41 1 40 2 82 2 1 42 1 45 44 83 2 1 43 2 62 39 84 2 1 44 25 46 42 85 2 1 45 9 42 47 86 1 1 46 10 44 48 87 1 1 47 11 48 45 88 2 1 48 26 47 46 90 2 1 49 4 54 53 89 2 1 50 7 51 52 91 1 1 51 4 50 5 92 2 1 52 13 50 60 72 1 1 53 28 57 49 93 2 1 54 14 49 58 94 1 1 55 3 61 8 95 2 1 57 16 53 59 98 1 1 58 17 59 54 99 2 1 59 29 58 57 100 2 1 60 5 70 52 101 2 1 61 27 63 55 102 2 1 63 18 61 65 106 1 1 64 7 67 12 107 2 1 65 19 66 63 108 2 1 66 8 73 65 109 2 1 67 30 68 64 111 2 1 68 20 67 69 112 1 1 69 21 71 68 113 2 1 71 12 74 69 117 2 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 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6.2927 4.8897 8.0975 3.7456 3.4885 2.6225 2.4853 2.8796 5.2723 1.4766 1.4766 2.9301 4.6581 5.4556 6.8674 8.8051 9.4865 8.9347 7.4817 8.3265 8.7783 7.8272 4.6116 9.3521 6.5778 7.6956 0 0.3985 1.517 3.6946 7.6956 4.0388 1.8057 8.4606 7.6809 0.0736 3.4547 4.0747 4.6947 4.7125 7.0754 3.8395 2.9639 3.0098 0.0736 4.1311 3.7992 5.3519 6.3001 10.701 9.6796 11.0611 10.263 9.3048 1.5746 2.5046 1.5746 2.5046 4.8066 5.7366 7.2366 7.2366 4.8988 6.1588 3.62 17.5109 17.6042 4.3988 19.6746 3.62 4.2807 8.2055 5.619 20.9618 20.1915 16.5109 6.495 14.5109 14.5109 0.62 1.62 22.9691 23.5872 20.7134 4.62 21.5798 6.8551 7.5753 1.62 16.5109 13.5109 21.0129 8.1422 8.7162 8.7343 7.0401 17.377 15.6449 11.7789 12.6449 5.2078 4.62 5.2078 5.5679 6.1588 6.546 5.2589 7.2152 5.928 6.9062 16.5109 19.0055 18.0109 19.2134 16.0109 16.0109 3.12 5.5168 15.0109 15.0109 14.5109 18.3473 2.12 6.9679 1.62 20.6527 2.12 3.12 21.3219 22.3 22.609 18.2428 21.9399 19.7134 3.62 22.2489 7.8332 0.62 7.7832 16.511 12.6449 21.682 4.3385 4.5954 4.9614 6.7113 6.1312 5.0673 7.5062 6.3429 16.8209 7.5126 19.6043 17.3918 16.6309 15.7009 3.74 5.4952 4.9028 14.3909 14.3909 14.2009 17.7685 2.43 7.3323 7.4694 6.6034 1.31 20.4611 1.5 3.74 3.8324 21.7367 22.9065 22.8006 17.6262 18.178 18.8594 21.525 4.0891 19.4034 8.4377 1.93 5.0125 20.3831 16.2009 3.7277 3.0374 6.6865 13.8909 14.8209 20.4064 0.31 22.6306 22.7963 1.93 0.62 0 0.62 23.5756 23.7788 22.1427 22.0968 21.2212 4.93 8.7487 7.7274 9.2419 8.7378 8.8632 9.195 7.169 6.4504 21.7714 17.377 17.9139 15.6449 15.1079 11.7789 11.242 12.108 13.1818 6 6 5 6 6 5 5 6 6 5 5 6 5 6 6 6 5 5 5 6 6 5 6 5 5 6 5 6 5 6 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 63 64 65 66 67 68 69 71 6 3 1 1 62 25 9 10 11 26 4 7 4 13 28 14 3 16 17 29 70 27 18 7 19 73 30 20 21 74 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1850 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00000000000000000000000000000122400000346881000000000000000000001E00100800000C7CF18007030802C0060028000810A40200000100000000008148000013101600C000274000073000170001F2700F0A0000000000000000028000140800A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine;2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[[(2R,3R,4R,5S)-3-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)-2-oxanyl]oxy]-4-formyl-4-hydroxy-5-methyl-2-oxolanyl]oxy]-2,5,6-trihydroxycyclohexyl]guanidine;2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[[(2R,3R,4R,5S)-3-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)-2-oxanyl]oxy]-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxolanyl]oxy]-2,5,6-trihydroxycyclohexyl]guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3-(diaminomethylideneamino)-4-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-3-[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;2-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3-(diaminomethylideneamino)-4-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-3-[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1R,2R,3S,4R,5R,6S)-3-[bis(azanyl)methylideneamino]-4-[(2R,3R,4R,5S)-4-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine;2-[(1R,2R,3S,4R,5R,6S)-3-[bis(azanyl)methylideneamino]-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-methanoyl-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine;2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-5-methyl-4-methylol-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H41N7O12.C21H39N7O12/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m00/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AWBXTNNIECFIHT-XZQQZIICSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1164.54698947 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C42H80N14O24 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1165.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 676 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1164.54698947 80 30 30 0 0 0 0 0 2 -1