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(Q83107062)
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English
Theophylline, 8-(2-hydroxyethylamino)-
chemical compound
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Statements
instance of
type of chemical entity
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subclass of
chemical compound
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mass
239.2316
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₉H₁₃N₅O₃
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canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NCCO
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Identifiers
InChI
InChI=1S/C9H13N5O3/c1-13-6-5(7(16)14(2)9(13)17)11-8(12-6)10-3-4-15/h15H,3-4H2,1-2H3,(H2,10,11,12)
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InChIKey
MPFKMHMADVNVJA-UHFFFAOYSA-N
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CAS Registry Number
7654-01-5
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PubChem CID
202184
1 reference
matched by identifier from
InChIKey
InChIKey
MPFKMHMADVNVJA-UHFFFAOYSA-N
UniChem compound ID
20104310
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID10227347
1 reference
matched by identifier from
InChIKey
InChIKey
MPFKMHMADVNVJA-UHFFFAOYSA-N
DSSTOX compound identifier
DTXCID10149838
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