1,3-Dimethyl-8-(2-thienyl)-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
33797-75-0- Standard SMILES
Cn1c(=O)c2[nH]c(-c3cccs3)nc2n(C)c1=O- InChIKey
XKANLKMBLCBGOJ-UHFFFAOYSA-N- Molecular formula
- C11H10N4O2S
- Average molar mass
- 262.29 g/mol
- Monoisotopic mass
- 262.05244675
Names & identifiers
- Preferred name
- 1,3-Dimethyl-8-(2-thienyl)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 1,3-dimethyl-8-thiophen-2-yl-7H-purine-2,6-dione
Names & synonyms
33797-75-08-(2-Thienyl)theophyllineCHEMBL2986251,3-Dimethyl-8-(thiophen-2-yl)-3,7-dihydro-1H-purine-2,6-dione8-[2-Thienyl]theophylline1,3-dimethyl-8-(thiophen-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione1,3-Dimethyl-8-(2-thienyl)-3,7-dihydro-1H-purine-2,6-dioneNSC106217SCHEMBL28501882BDBM82042DTXSID90955373XKANLKMBLCBGOJ-UHFFFAOYSA-N
Show more names
PDSP1_000988PDSP2_000972STK654129AKOS005584651AKOS030616973CAS_267102NSC-106217NSC_267102
Database identifiers
- CAS
33797-75-0- PubChem CID
- 267102
- DTXSID
DTXSID90955373- ChEMBL
CHEMBL298625
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 97.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 391
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Compound notes
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