Thiooratin
TL;DR: Thiooratin (CAS 61227-05-2) is a chemical compound with molecular formula C29H38N10O8S2 and molecular weight 718.23 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;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
Also Known As: Thiooratin, Thiamindisulfid-monoorotat, Thiamine, disulfide, orotate, Thiamindisulfid-monoorotat [German], 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;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
| Molecular Formula | C29H38N10O8S2 |
|---|---|
| Molecular Weight | 718.23 g/mol |
| LogP | 1.03544 |
| Topological Polar Surface Area | 287.7 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 16 |
| Exact Mass | 718.23157 |
| Heavy Atoms | 49 |
| Complexity | 1692.1847 |
Chemical Identifiers
| CAS Number | 61227-05-2 |
|---|---|
| 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.C1=C(NC(=O)NC1=O)C(=O)O |
Product Overview
Thiooratin (CAS 61227-05-2), with molecular formula C29H38N10O8S2 and molecular weight 718.23 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;2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
Chemical Property Profile of Thiooratin
Property Insights of Thiooratin
The XLogP value of 1.03544 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiooratin. The TPSA of 287.7 Ų indicates high polarity, suggesting Thiooratin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thiooratin has 7 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 Thiooratin?
The CAS number of Thiooratin is 61227-05-2.
What is the molecular formula of Thiooratin?
The molecular formula of Thiooratin is C29H38N10O8S2.
What is the molecular weight of Thiooratin?
The molecular weight of Thiooratin is 718.23 g/mol.
Where can I buy Thiooratin?
You can request a quote for Thiooratin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiooratin?
Yes, KEHONG BIO provides custom synthesis services for Thiooratin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.