Cysteinylcobalamin
TL;DR: Cysteinylcobalamin (CAS 60659-91-8) is a chemical compound with molecular formula C65H94CoN14O16PS and molecular weight 1448.58 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-amino-3-hydroxy-3-oxopropane-1-thiolate;cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-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
Also Known As: Cysteinylcobalamin, cysteinyl-vitamin B12, 2-amino-3-hydroxy-3-oxopropane-1-thiolate;cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-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, Cobinamide, Co-(L-cysteine-S) deriv., dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole, 2-amino-3-hydroxy-3-oxopropane-1-thiolate; cobalt(3+); [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-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
| Molecular Formula | C65H94CoN14O16PS |
|---|---|
| Molecular Weight | 1448.58 g/mol |
| LogP | 2.25804 |
| Topological Polar Surface Area | 528.24 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 21 |
| Rotatable Bonds | 28 |
| Exact Mass | 1448.5763 |
| Heavy Atoms | 98 |
| Complexity | 3743.9136 |
Chemical Identifiers
| CAS Number | 60659-91-8 |
|---|---|
| SMILES | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(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.C(C(C(=O)O)N)[S-].[Co+3] |
Product Overview
Cysteinylcobalamin (CAS 60659-91-8), with molecular formula C65H94CoN14O16PS and molecular weight 1448.58 g/mol. IUPAC: 2-amino-3-hydroxy-3-oxopropane-1-thiolate;cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-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.
Chemical Property Profile of Cysteinylcobalamin
Property Insights of Cysteinylcobalamin
The XLogP value of 2.25804 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cysteinylcobalamin. The TPSA of 528.24 Ų indicates high polarity, suggesting Cysteinylcobalamin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cysteinylcobalamin has 11 hydrogen bond donor(s) and 21 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cysteinylcobalamin?
The CAS number of Cysteinylcobalamin is 60659-91-8.
What is the molecular formula of Cysteinylcobalamin?
The molecular formula of Cysteinylcobalamin is C65H94CoN14O16PS.
What is the molecular weight of Cysteinylcobalamin?
The molecular weight of Cysteinylcobalamin is 1448.58 g/mol.
Where can I buy Cysteinylcobalamin?
You can request a quote for Cysteinylcobalamin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cysteinylcobalamin?
Yes, KEHONG BIO provides custom synthesis services for Cysteinylcobalamin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.