cobalt(2+); [(2R,3S,4R,5S)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-7,12,17-tris(2-carboxyethyl)-2,13,18-tris(carboxymethyl)-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

Systemtic Name: cobalt(2+); [(2R,3S,4R,5S)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-7,12,17-tris(2-carboxyethyl)-2,13,18-tris(carboxymethyl)-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 Openeye Name: cobaltous [(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-7,12,17-tris(2-carboxyethyl)-2,13,18-tris(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate CAS Name: cobalt(2+); [(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)-3-oxolanyl] [(2R)-1-[[1-oxo-3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-7,12,17-tris(2-carboxyethyl)-2,13,18-tris(carboxymethyl)-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 IUPAC Name: cobalt(2+); [(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-7,12,17-tris(2-carboxyethyl)-2,13,18-tris(carboxymethyl)-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 Traditional Name: cobaltous [(2R,3S,4R,5S)-4,5-dihydroxy-2-methylol-tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-7,12,17-tris(2-carboxyethyl)-2,13,18-tris(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate Formula: C53H74CoN5O21P MolecularWeight: 1207.082521

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(C(C([N-]2)C3(C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)O)C)CCC(=O)O)(C)CC(=O)O)C)CC(=O)O)(C)CCC(=O)NCC(C)OP(=O)([O-])OC6C(OC(C6O)O)CO.[Co+2]

Isomeric SMILES

C/C/1=C/2\[C@@]([C@@H](C(=N2)/C=C\3/C([C@@H](C(=N3)/C(=C\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)O)C)CC(=O)O)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@H](O[C@@H]([C@@H]6O)O)CO)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)O.[Co+2]

InChI

InChI=1S/C53H76N5O21P.Co/c1-24(78-80(75,76)79-44-32(23-59)77-48(74)43(44)73)22-54-34(60)16-17-50(6)30(18-38(67)68)47-53(9)52(8,21-40(71)72)29(12-15-37(65)66)42(58-53)26(3)46-51(7,20-39(69)70)27(10-13-35(61)62)31(55-46)19-33-49(4,5)28(11-14-36(63)64)41(56-33)25(2)45(50)57-47;/h19,24,27-30,32,43-44,47-48,59,73-74H,10-18,20-23H2,1-9H3,(H9,54,55,56,57,58,60,61,62,63,64,65,66,67,68,69,70,71,72,75,76);/q;+2/p-2/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1