AC1MJ7XR
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
Also Known As: Oprea1_560036|Oprea1_729252|BAS 00458088|NCGC00274699-01|AB01278689-01|AG-690/11060021|7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione|7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-8-(isopentylsulfanyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione|7-(3-(4-ethylphenoxy)-2-hydroxypropyl)-8-(isopentylthio)-3-methyl-1H-purine-2,6(3H,7H)-dione|7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylbutylthio)-1,3,7-tr ihydropurine-2,6-dione|7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(3-methylbutyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione
| Molecular Formula | C22H30N4O4S |
|---|---|
| Molecular Weight | 446.1988 g/mol |
| LogP | 2.5638 |
| Topological Polar Surface Area | 102.14 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 446.1988 |
| Monoisotopic Mass | 446.1988 |
| Heavy Atoms | 31 |
| Complexity | 1131.3489 |
Chemical Identifiers
| CAS Number | 331675-46-8 |
|---|---|
| SMILES | CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2SCCC(C)C)N(C(=O)NC3=O)C)O |
Product Overview
AC1MJ7XR (CAS 331675-46-8), with molecular formula C22H30N4O4S and molecular weight 446.1988 g/mol. IUPAC: 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione.
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