6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C
TL;DR: 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C (CAS 118598-93-9) is a chemical compound with molecular formula C23H25N3O6S and molecular weight 471.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-(2-phenylsulfanylethoxy)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Also Known As: 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C, (1aS)-6-(2-Phenylthioethoxy)-8beta-[(aminocarbonyloxy)methyl]-1,1aalpha,2,8,8a,8balpha-hexahydro-8aalpha-methoxy-5-methylazirino[2 ,3 :3,4]pyrrolo[1,2-a]indole-4,7-dione, [(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-[2-(phenylsulfanyl)ethoxy]-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate, {(1aS,8S,8aR,8bS)-8a-Methoxy-5-methyl-4,7-dioxo-6-[2-(phenylsulfanyl)ethoxy]-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methyl hydrogen carbonimidate, {8a-Methoxy-5-methyl-4,7-dioxo-6-[2-(phenylsulfanyl)ethoxy]-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methyl hydrogen carbonimidate
| Molecular Formula | C23H25N3O6S |
|---|---|
| Molecular Weight | 471.15 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 155.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 471.1464 |
| Heavy Atoms | 33 |
| Complexity | 942.0 |
Chemical Identifiers
| CAS Number | 118598-93-9 |
|---|---|
| SMILES | CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OCCSC5=CC=CC=C5 |
| InChIKey | KQYYTXGLELPGNC-USYHLRJESA-N |
Product Overview
6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C (CAS 118598-93-9), with molecular formula C23H25N3O6S and molecular weight 471.15 g/mol. IUPAC: [(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-(2-phenylsulfanylethoxy)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.
Chemical Property Profile of 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C
Property Insights of 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C. The TPSA of 155.0 Ų indicates high polarity, suggesting 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C?
The CAS number of 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C is 118598-93-9.
What is the molecular formula of 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C?
The molecular formula of 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C is C23H25N3O6S.
What is the molecular weight of 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C?
The molecular weight of 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C is 471.15 g/mol.
Where can I buy 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C?
You can request a quote for 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C?
Yes, KEHONG BIO provides custom synthesis services for 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.