奥克硫胺
TL;DR: 奥克硫胺 (CAS 137-86-0) is a chemical compound with molecular formula C23H36N4O5S3 and molecular weight 544.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
奥克硫胺
methyl 6-acetylsulfanyl-8-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate
Also Known As: octotiamine, methyl 6-acetylsulfanyl-8-[[(E)-2-[(4-amino-2-methylpyrimidi, TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide, methyl 6-(acetylsulfanyl)-8-[(2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-hydroxypent-2-en-3-yl)disulfanyl]octanoate, methyl 6-acetylsulfanyl-8-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate
| Molecular Formula | C23H36N4O5S3 |
|---|---|
| Molecular Weight | 544.18 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 212.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 18 |
| Exact Mass | 544.18475 |
| Heavy Atoms | 35 |
| Complexity | 698.0 |
Chemical Identifiers
| CAS Number | 137-86-0 |
|---|---|
| SMILES | CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCCC(CCCCC(=O)OC)SC(=O)C)C |
| InChIKey | VJTXQHYNRDGLON-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
奥克硫胺 (CAS 137-86-0), with molecular formula C23H36N4O5S3 and molecular weight 544.18 g/mol. IUPAC: methyl 6-acetylsulfanyl-8-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate.
Chemical Property Profile of 奥克硫胺
Property Insights of 奥克硫胺
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 奥克硫胺. The TPSA of 212.0 Ų indicates high polarity, suggesting 奥克硫胺 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide has 2 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide?
The CAS number of TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide is 137-86-0.
What is the molecular formula of TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide?
The molecular formula of TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide is C23H36N4O5S3.
What is the molecular weight of TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide?
The molecular weight of TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide is 544.18 g/mol.
Where can I buy TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide?
You can request a quote for TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide?
Yes, KEHONG BIO provides custom synthesis services for TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.