Hydroxocobalamin Hydrochloride

Synopsis, Chemistry

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Also known as: Hydroxocobalamin hydrochloride, 58288-50-9

Molecular Formula

C₆₂H₉₁ClCoN₁₃O₁₅P

Molecular Weight

1383.8 g/mol

InChI Key

BBQILPBAMXKFOB-BXSGNKEGSA-L

1 2D Structure

Hydroxocobalamin Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

cobalt(2+);[(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;hydrochloride

2.1.2 InChI

InChI=1S/C62H90N13O14P.ClH.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);1H;;1H2/q;;+2;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;;/m1.../s1

2.1.3 InChI Key

BBQILPBAMXKFOB-BXSGNKEGSA-L

2.1.4 Canonical SMILES

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.Cl.[Co+2]

2.1.5 Isomeric SMILES

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.Cl.[Co+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hydroxocobalamin Hydrochloride

2. 58288-50-9

2.3 Create Date

2010-07-28

3 Chemical and Physical Properties

Molecular Formula	C₆₂H₉₁ClCoN₁₃O₁₅P
Molecular Weight	1383.8 g/mol
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	26
Exact Mass	1382.551567 g/mol
Monoisotopic Mass	1382.551567 g/mol
Topological Polar Surface Area	453 Å²
Heavy Atom Count	93
Formal Charge	0
Complexity	3150
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4