Basic information
- CAS
331839-93-1- Standard SMILES
CCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1- InChIKey
UCGYBQHVWRNOFG-UHFFFAOYSA-N- Molecular formula
- C20H24N4O4S
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.15182643
Names & identifiers
- Preferred name
- ethyl 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}butanoate
- IUPAC
- ethyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylbutanoate
- English name
- ethyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylbutanoate
- Molecular formula
- C20H24N4O4S
- Molecular weight
- 416.49
Names & synonyms
MLS000037501SMR000037103ethyl 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}butanoateOprea1_224160MLS002582030cid_658013CHEMBL1557515BDBM87617HMS2167C16HMS3316N17STK015282AKOS005377570
Show more names
Butanoic acid, 2-[[2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-7-(2-phenylethyl)-1H-purin-8-yl]thio]-, ethyl ester
ethyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylbutanoate2-[(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)thio]butyric acid ethyl ester2-[[3-methyl-2,6-dioxo-7-(2-phenylethyl)-8-purinyl]thio]butanoic acid ethyl esterethyl 2-((3-methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)butanoateethyl 2-[3-methyl-2,6-bis(oxidanylidene)-7-(2-phenylethyl)purin-8-yl]sulfanylbutanoateethyl 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}butanoate
Database identifiers
- CAS
331839-93-1- PubChem CID
- 658013
- ChEMBL
CHEMBL1557515- EC Number
- 153-520-6
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 613
Chemistry & industry
Suppliers3 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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