Basic information
- CAS
63906-68-3- Standard SMILES
Cn1c(=O)c2c(ncn2CO)n(C)c1=O.O=[N+]([O-])O- InChIKey
ZMANXGDEWNPXFF-UHFFFAOYSA-N- Molecular formula
- C8H11N5O6
- Average molar mass
- 273.2 g/mol
- Monoisotopic mass
- 273.07093309
Names & identifiers
- Preferred name
- theophylline, 7-hydroxymethyl-, nitrate, (salt)
- IUPAC
- 7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;nitric acid
Names & synonyms
7-Hydroxycaffeine nitrate63906-68-3Theophylline, 7-hydroxymethyl-, nitrate, (salt)Xanthine, 1,3-dimethyl-7-hydroxymethyl-, nitrate (salt)DTXSID50213582RefChem:384449DTXCID80136073Nitric acid--7-(hydroxymethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1/1)
Database identifiers
- CAS
63906-68-3- PubChem CID
- 64133
- DTXSID
DTXSID50213582
Properties
Computed structural properties
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 333
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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