Theobromine, monohydriodide
Basic information
- CAS
17186-95-7- Standard SMILES
Cn1cnc2c1c(=O)[nH]c(=O)n2C.I- InChIKey
YPUWHEMSDZSYIY-UHFFFAOYSA-N- Molecular formula
- C7H9IN4O2
- Average molar mass
- 308.08 g/mol
- Monoisotopic mass
- 307.97702
Names & identifiers
- Preferred name
- Theobromine, monohydriodide
- IUPAC
- 3,7-dimethylpurine-2,6-dione;hydroiodide
Names & synonyms
Theobromine, monohydriodide3,7-Dimethylxanthine hydriodide17186-95-7NSC-22126167AZA424QWDTXSID20169183RefChem:1099785DTXCID7091674Theobromide hydroiodideNSC 221261NSC2212611H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-, hydriodide (1:1)
Show more names
3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen iodide (1/1)
Database identifiers
- CAS
17186-95-7- PubChem CID
- 205018
- DTXSID
DTXSID20169183- UNII
- 67AZA424QW
Properties
Computed structural properties
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 267
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Related reactions
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Compound notes
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