Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)

HCID 64130

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Basic information

CAS: 63906-66-1
Standard SMILES: Cn1c(=O)c2c(nc(Cl)n2CO)n(C)c1=O.O=[N+]([O-])O
InChIKey: AKWIIELWJKTVGQ-UHFFFAOYSA-N
Molecular formula: C8H10ClN5O6
Average molar mass: 307.65 g/mol
Monoisotopic mass: 307.0319607

Names & identifiers

Preferred name: Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)
IUPAC: 8-chloro-7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;nitric acid

Names & synonyms

63906-66-1Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)8-Chloro-7-hydroxycaffeine nitrateDTXSID30213580Xanthine, 8-chloro-1,3-dimethyl-7-hydroxymethyl-, nitrate (ester)Nitric acid, ester with 8-chloro-1,3-dimethyl-7-hydroxymethylxanthineRefChem:384469DTXCID60136071Nitric acid--8-chloro-7-(hydroxymethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1/1)

Database identifiers

CAS: 63906-66-1
PubChem CID: 64130
DTXSID: DTXSID30213580

Properties

Computed structural properties

Topological polar surface area: 145 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 20
Formal charge: 0
Complexity: 364

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