CHEBI:32214 - Theophylline sodium acetate

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ChEBI Name Theophylline sodium acetate
ChEBI ID CHEBI:32214
Stars This entity has been manually annotated by a third party.
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Formulae C7H8N4O2.C2H3O2.Na
C9H11N4NaO4
Net Charge 0
Average Mass 262.198
Monoisotopic Mass 262.06780
InChI InChI=1S/C7H8N4O2.C2H4O2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2(3)4;/h3H,1-2H3,(H,8,9);1H3,(H,3,4);/q;;+1/p-1
InChIKey JDYRVPRLEPMNDB-UHFFFAOYSA-M
SMILES CC([O-])=O.C12=C(N(C(=O)N(C1=O)C)C)N=CN2.[Na+]
ChEBI Ontology
Outgoing Theophylline sodium acetate (CHEBI:32214) is a oxopurine (CHEBI:25810)
Synonym Source
Theophylline sodium acetate KEGG COMPOUND
Manual Xref Database
D01712 KEGG DRUG
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Registry Number Type Source
8002-89-9 CAS Registry Number KEGG COMPOUND
Last Modified
06 March 2017