Theophylline, 7-(2-(methylsulfinyl)ethyl)-

HCID 199129

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Basic information

CAS: 3736-06-9
Standard SMILES: Cn1c(=O)c2c(ncn2CCS(C)=O)n(C)c1=O
InChIKey: HNYORSFHUYNBPJ-UHFFFAOYSA-N
Molecular formula: C10H14N4O3S
Average molar mass: 270.31 g/mol
Monoisotopic mass: 270.07866149

Names & identifiers

Preferred name: Theophylline, 7-(2-(methylsulfinyl)ethyl)-
IUPAC: 1,3-dimethyl-7-(2-methylsulfinylethyl)purine-2,6-dione

Names & synonyms

T(sub 31)7-(2-(Methylsulfinyl)ethyl)theophylline3736-06-9Theophylline, 7-(2-(methylsulfinyl)ethyl)-1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-(methylsulfinyl)ethyl)-RefChem:384390DTXSID509584667-[2-(Methanesulfinyl)ethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 3736-06-9
PubChem CID: 199129
DTXSID: DTXSID50958466

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 94.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 403

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