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Molecule
Hydroxocobalamin Hydrochloride
CAS: 58288-50-9 · C62H90ClCoN13O15P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58288-50-9
- Molecular Formula
- C62H90ClCoN13O15P
- Molecular Mass
- 1382.84 g/mol
Identifiers
CAS Registry Number
58288-50-9
SMILES
CC1=C2N=C(C=C3N=C(C(C)=C4NC(C)(C5N=C1C(C)(CCC(O)=NCC(C)OP(=O)(O)OC1C(CO)OC([n+]6c[nH]c7cc(C)c(C)cc76)C1O)C5CC(=N)[O-])C(C)(CC(=N)O)C4CCC(=N)[O-])C(C)(CC(=N)O)C3CCC(=N)[O-])C(C)(C)C2CCC(=N)[O-].Cl.O.[Co+3]
InChI Key
KEHNCSYXYMMUCO-UHFFFAOYSA-K
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;;+3;/p-3
Names and Synonyms
- Hydroxocobalamin Hydrochloride Common Name
- Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3), hydrochloride (1:?) Synonym
- Cobinamide, dihydroxide, dihydrogen phosphate (ester), mono(inner salt), 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole, hydrochloride Synonym
- Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3), hydrochloride Synonym
- Hydroxocobalamin hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1382.84 g/mol | CAS Common Chemistry |
| 1382.838 g/mol | RDKit | |
| 1388.883 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)CCC1C=2C=C3[N]4=C(C(=C5[N-]6C7C(CC(=O)N)C5(C)CCC(=O)NCC(OP(=O)([O-])OC8C(O)C(OC8CO)N9C=[N](C=%10C=C(C(=CC%109)C)C)[Co+3]%1146([OH-])[N]2C(=C(C%12=[N]%11C7(C)C(C)(CC(=O)N)C%12CCC(=O)N)C)C1(C)CC(=O)N)C)C)C(CCC(=O)N)C3(C)C | CAS Common Chemistry |
| 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;;+3;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEHNCSYXYMMUCO-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Hydroxocobalamin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 93 | RDKit |
| Hydrogen Bond Acceptors | 21 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 26 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 514.1200000000001 Ų | RDKit |
| 514.12 Ų | RDKit | |
| LogP | 4.5262600000000095 | RDKit |
| 4.5263 | RDKit | |
| Molar Refractivity | 341.5917000000005 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.629 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 1381.5437434899995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 1382.84 g/mol. Edit any field — others recompute live.
