8-(sec-butylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione

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Basic information

CAS: 487018-39-3
Standard SMILES: CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC
InChIKey: VADICTACBKOWSB-UHFFFAOYSA-N
Molecular formula: C13H20N4O3S
Average molar mass: 312.39 g/mol
Monoisotopic mass: 312.12561169

Names & identifiers

Preferred name: 8-(sec-butylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
IUPAC: 8-butan-2-ylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

Names & synonyms

8-(sec-butylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dioneSTL046135AKOS005699414AKOS0243437408-(butan-2-ylsulfanyl)-6-hydroxy-7-(2-methoxyethyl)-3-methyl-3,7-dihydro-2H-purin-2-one8-(SEC-BUTYLTHIO)-7-(2-METHOXYETHYL)-3-METHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE

Database identifiers

CAS: 487018-39-3
PubChem CID: 3753592
EC Number: 168-531-1

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 102 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 21
Formal charge: 0
Complexity: 409

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Compound notes

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