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

HCID 199174

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Basic information

CAS: 3810-41-1
Standard SMILES: Cn1c(=O)c2c(ncn2CCS(=O)Cc2ccccc2)n(C)c1=O
InChIKey: VALLJNKYTHDMRQ-UHFFFAOYSA-N
Molecular formula: C16H18N4O3S
Average molar mass: 346.4 g/mol
Monoisotopic mass: 346.10996162

Names & identifiers

Preferred name: Theophylline, 7-(2-(benzylsulfinyl)ethyl)-
IUPAC: 7-(2-benzylsulfinylethyl)-1,3-dimethylpurine-2,6-dione

Names & synonyms

7-(2-(Benzylsulfinyl)ethyl)theophylline3810-41-1BRN 0341322Theophylline, 7-(2-(benzylsulfinyl)ethyl)-4-26-00-02362 (Beilstein Handbook Reference)1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-((phenylmethyl)sulfinyl)ethyl)-RefChem:384381DTXSID309590521,3-Dimethyl-7-[2-(phenylmethanesulfinyl)ethyl]-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 3810-41-1
PubChem CID: 199174
DTXSID: DTXSID30959052

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 94.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 523

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