Thiamine disulfide monotheophyllinate
TL;DR: Thiamine disulfide monotheophyllinate (CAS 36410-91-0) is a chemical compound with molecular formula C31H42N12O6S2 and molecular weight 742.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;1,3-dimethyl-7H-purine-2,6-dione
Also Known As: Thiamine disulfide monotheophyllinate, Thiamindisulfidmonotheophyllinat, Thiamindisulfidmonotheophyllinat [German], Formamide, N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methyl-2,1-ethanediyl))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-, compd. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1), N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide; 1,3-dimethyl-7H-purine-2,6-dione
| Molecular Formula | C31H42N12O6S2 |
|---|---|
| Molecular Weight | 742.28 g/mol |
| LogP | 1.23434 |
| Topological Polar Surface Area | 257.36 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 15 |
| Exact Mass | 742.2792 |
| Heavy Atoms | 51 |
| Complexity | 1950.0449 |
Chemical Identifiers
| CAS Number | 36410-91-0 |
|---|---|
| SMILES | CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCO)/CCO)/C)C=O.CN1C(=O)N(C(=O)C2=C1N=CN2)C |
Product Overview
Thiamine disulfide monotheophyllinate (CAS 36410-91-0), with molecular formula C31H42N12O6S2 and molecular weight 742.28 g/mol. IUPAC: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of Thiamine disulfide monotheophyllinate
Property Insights of Thiamine disulfide monotheophyllinate
The XLogP value of 1.23434 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiamine disulfide monotheophyllinate. The TPSA of 257.36 Ų indicates high polarity, suggesting Thiamine disulfide monotheophyllinate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thiamine disulfide monotheophyllinate has 5 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thiamine disulfide monotheophyllinate?
The CAS number of Thiamine disulfide monotheophyllinate is 36410-91-0.
What is the molecular formula of Thiamine disulfide monotheophyllinate?
The molecular formula of Thiamine disulfide monotheophyllinate is C31H42N12O6S2.
What is the molecular weight of Thiamine disulfide monotheophyllinate?
The molecular weight of Thiamine disulfide monotheophyllinate is 742.28 g/mol.
Where can I buy Thiamine disulfide monotheophyllinate?
You can request a quote for Thiamine disulfide monotheophyllinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiamine disulfide monotheophyllinate?
Yes, KEHONG BIO provides custom synthesis services for Thiamine disulfide monotheophyllinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.