Basic information
- CAS
17140-27-1- Standard SMILES
C[N+](C)(C)CC(=O)[O-].Cn1c(=O)c2[nH]cnc2n(C)c1=O- InChIKey
SPMFUMHTOFNWHX-UHFFFAOYSA-N- Molecular formula
- C12H19N5O4
- Average molar mass
- 297.31 g/mol
- Monoisotopic mass
- 297.1437041
Names & identifiers
- Preferred name
- Theophylline-betaine
- IUPAC
- 1,3-dimethyl-7H-purine-2,6-dione;2-(trimethylazaniumyl)acetate
Names & synonyms
THEOPHYLLINE-BETAINE17140-27-1AVI4QY17K7Methanaminium, 1-carboxy-N,N,N-trimethyl-, salt with 3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1)AC1L1F34UNII-AVI4QY17K7DTXSID50274850(Trimethylazaniumyl)acetate--1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1/1)
Database identifiers
- CAS
17140-27-1- PubChem CID
- 28320
- DTXSID
DTXSID50274850- UNII
- AVI4QY17K7
Properties
Computed structural properties
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 355
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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