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19 -1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 7 8 8 9 10 11 12 13 14 14 15 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 35 35 36 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 43 44 45 46 46 46 47 47 47 48 48 49 49 50 51 51 52 52 52 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 70 70 70 71 71 71 73 73 74 74 75 75 75 76 76 76 78 78 79 80 80 83 83 86 86 86 87 87 88 88 88 89 89 90 90 90 91 91 92 92 92 3 18 19 20 21 22 11 15 16 17 94 95 73 87 69 72 77 80 169 81 82 83 84 85 89 179 91 31 34 32 35 39 42 40 41 51 53 53 59 73 69 152 153 72 154 155 77 161 162 81 90 166 82 167 168 84 172 173 85 174 175 32 33 43 36 93 38 52 54 38 44 37 45 37 55 96 56 58 57 97 44 46 45 48 47 50 49 50 98 99 100 60 62 49 61 65 48 66 67 63 101 64 102 103 59 68 69 104 105 106 107 108 109 72 110 111 70 112 113 71 114 115 116 117 118 74 119 120 121 77 122 123 124 125 126 75 127 128 76 129 130 131 132 133 134 135 136 137 138 139 78 140 81 141 142 82 143 144 80 145 79 146 84 147 148 85 149 150 79 86 88 83 151 87 156 157 158 159 89 160 163 164 165 170 171 91 176 177 92 178 180 181 182 6 6 6 6 6 6 1 1 1 2 1 1 1 1 2 2 2 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 1 1 1 1 1 1 2 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 31 18 32 33 43 1 1 32 19 31 36 93 1 1 33 31 52 38 54 2 1 36 32 37 55 96 1 1 37 35 36 56 58 1 1 38 33 34 57 97 1 1 46 39 61 49 65 2 1 48 40 63 47 101 2 1 49 42 64 46 102 2 1 73 4 80 23 145 2 1 80 8 73 83 151 1 1 83 11 80 87 156 1 1 87 4 83 89 160 1 1 91 15 90 92 178 1 1 35 19 37 45 40 62 1 1 39 20 46 44 34 60 1 1 41 21 47 50 42 103 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 7.2438 4.8914 8.2438 8.6082 3.2166 3.8026 7.9632 6.1602 5.3168 5.2258 6.35 6.4772 12.3516 9.3326 4.146 4.3345 4.8244 6.3511 6.2696 8.1233 8.0613 8.3603 8.3532 2.576 2.4374 9.5513 3.6538 3.5149 6.4772 12.1184 5.4857 5.4455 5.0748 6.4544 6.4141 5.0334 5.651 5.6923 7.9994 7.9581 8.9474 8.9474 4.5118 7.2372 7.1753 8.7615 9.3583 8.7408 9.3789 9.379 9.2551 4.29 7.8028 4.2429 4.0432 5.5244 5.5368 4.7034 9.2508 7.1871 9.3559 7.1352 8.9996 10.3698 8.1804 10.2466 10.0697 10.0733 3.3609 4.6524 4.6036 3.4277 8.0579 10.0647 8.2925 10.7487 8.9568 10.8873 10.8829 7.1602 4.5258 4.4481 7.1559 7.2963 11.7396 11.7556 8.0508 11.7466 8.3554 3.5272 4.2726 5.0683 4.6254 8.8288 8.5477 4.6825 6.1944 4.3711 3.908 4.6525 8.2649 9.577 9.999 4.7529 3.9641 7.1829 3.8988 3.7271 4.5869 3.4956 4.2346 5.6562 6.1439 6.1567 5.6557 4.5052 4.116 4.9016 7.8063 7.156 6.5679 9.7829 9.8728 6.5157 7.1104 7.7548 9.3553 9.5615 10.3453 10.9757 8.685 7.8202 7.6758 10.5314 10.7973 9.9617 9.634 10.5108 10.5055 10.0762 4.5205 4.0329 3.9837 4.4847 8.898 10.0618 8.0975 8.8202 10.7731 10.1428 6.9714 2 2.6655 2.205 2.0558 7.3127 12.0631 12.2939 11.448 8.6627 9.3038 10.1673 11.4342 12.2821 12.0591 3.1634 3.4184 3.0326 5.8478 7.7411 8.331 5.9153 6.5313 12.7328 11.739 2.9366 3.2388 4.8876 9.5215 5.4438 5.5616 4.6928 1.8817 -5.9248 1.893 -4.7945 2.6458 1.872 5.8987 -4.3119 -3.1586 6.9665 -5.9238 -1.2516 3.8513 -6.7191 -5.3482 -6.7554 -6.9225 2.7265 0.9555 2.8092 1.0577 -1.6098 -3.1346 4.255 0.806 6.59 -2.904 6.6972 -2.3987 5.5676 2.6028 1.0381 3.3854 3.6128 0.1108 0.2957 -0.3219 4.003 3.6334 0.1304 1.161 2.6853 2.3758 4.0238 -0.2806 4.0649 0.3782 -0.2393 3.4474 1.9232 -1.9052 4.0051 -2.3696 2.8305 0.1568 -1.2557 4.9909 -0.6415 -2.8475 5.0225 4.869 -1.2798 -1.2052 3.582 4.8788 0.8377 -0.3245 -1.4378 3.6353 -1.613 5.3501 0.9449 -4.0295 -3.3225 -1.9123 4.5075 5.7859 -1.9127 -2.8551 -4.3166 -2.5468 6.338 -5.2589 -1.8252 4.6421 -1.4167 -5.5543 -3.3591 -6.5068 -3.8379 -4.4144 -3.8087 1.2617 1.6876 2.4334 0.8067 4.3667 2.9797 2.2352 1.772 -0.6366 4.0349 1.918 4.4176 4.5326 -2.3668 3.3463 2.4865 2.3147 -0.1342 -0.433 -1.8615 -1.231 4.9794 5.5994 -0.054 -0.8397 -1.229 5.0536 5.6417 4.9915 4.4195 5.2115 -1.255 -1.8993 -1.3046 -1.7131 -0.9432 2.9625 3.4503 5.239 5.3834 4.5185 0.287 1.1225 1.3884 -0.7656 -0.7603 0.1165 -0.8178 -1.0071 -1.6376 5.3615 4.7416 -3.9004 -3.9425 -2.5008 -2.2378 5.127 4.6392 -3.726 4.0258 4.8686 0.2312 1.2947 -6.0944 -1.9551 -1.1092 -0.8783 -5.6541 7.1585 6.5201 -3.8946 -3.6715 -2.8236 -2.5247 7.3097 6.3075 -4.8474 -6.5902 -7.1263 -2.1366 -3.0164 5.651 6.0579 -3.6492 -4.3867 -4.3358 -7.3097 -4.302 -3.4332 -3.3154 8 8 8 8 6 5 6 5 5 6 6 6 6 8 8 8 8 6 8 8 5 6 6 5 22 22 23 23 31 32 33 36 37 38 46 48 49 51 51 59 68 73 74 78 80 83 87 91 51 53 53 59 43 93 54 55 58 57 65 63 64 59 68 74 78 145 79 79 8 156 89 92 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3150 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC02000000100000000000000000000162C5891030408100000010005801F000001E00100820000FBCE19E0637D0B7CC1710A8432573748082802D3112A001D8A13874988B78B2C099919E60086F9602DBC827FCB9C29F88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] [(2R)-1-[[1-oxo-3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propyl]amino]propan-2-yl] phosphate;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2<I>R</I>)-1-[3-[(1<I>R</I>,2<I>R</I>,3<I>R</I>,4<I>Z</I>,7<I>S</I>,9<I>Z</I>,12<I>S</I>,13<I>S</I>,14<I>Z</I>,17<I>S</I>,18<I>S</I>,19<I>R</I>)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1<I>H</I>-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-keto-ethyl)-7,12,17-tris(3-amino-3-keto-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ITFLMCXLENHUAD-WZHZPDAFSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1346.574890 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C62H90CoN13O15P-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1347.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 453 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1346.574890 92 14 14 0 3 3 0 0 3 -1