1-((2-Hydroxyethoxy)methyl)-6-((3-(hydroxymethyl)phenyl)thio)thymine

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Basic information

CAS: 137897-67-7
Standard SMILES: Cc1c(Sc2cccc(CO)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: RFCNPZGJZVOHMW-UHFFFAOYSA-N
Molecular formula: C15H18N2O5S
Average molar mass: 338.4 g/mol
Monoisotopic mass: 338.09364285

Names & identifiers

Preferred name: 1-((2-Hydroxyethoxy)methyl)-6-((3-(hydroxymethyl)phenyl)thio)thymine
IUPAC: 1-(2-hydroxyethoxymethyl)-6-[3-(hydroxymethyl)phenyl]sulfanyl-5-methylpyrimidine-2,4-dione

Names & synonyms

3'-CH2OHHEPT137897-67-71-((2-Hydroxyethoxy)methyl)-6-((3-(hydroxymethyl)phenyl)thio)thymine1-[(2-Hydroxyethoxy)methyl]-6-[[3-(hydroxymethyl)phenyl]thio]thymineCHEMBL116471DTXSID901603641-(2-hydroxyethoxymethyl)-6-[3-(hydroxymethyl)phenyl]sulfanyl-5-methyl-pyrimidine-2,4-dione1-[(2-Hydroxyethoxy)methyl]-6-{[3-(hydroxymethyl)phenyl]sulfanyl}-5-methylpyrimidine-2,4(1H,3H)-dione

Database identifiers

CAS: 137897-67-7
PubChem CID: 453699
DTXSID: DTXSID90160364
ChEMBL: CHEMBL116471
Nikkaji: J457.549K

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 124 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 23
Formal charge: 0
Complexity: 482

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Compound notes

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