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1-chloranylbutane; 1,3-dimethyl-7H-purine-2,6-dione

1-chloranylbutane; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name:1-chloranylbutane; 1,3-dimethyl-7H-purine-2,6-dione
Openeye Name:1-chlorobutane; 1,3-dimethyl-7H-purine-2,6-dione
CAS Name:1-chlorobutane; 1,3-dimethyl-7H-purine-2,6-dione
IUPAC Name:1-chlorobutane; 1,3-dimethyl-7H-purine-2,6-dione
Traditional Name:1-chlorobutane; theophylline
Formula: C11H17ClN4O2
MolecularWeight: 272.73128
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCl.CN1C2=C(C(=O)N(C1=O)C)NC=N2


Isomeric SMILES

CCCCCl.CN1C2=C(C(=O)N(C1=O)C)NC=N2


InChI

InChI=1S/C7H8N4O2.C4H9Cl/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2-3-4-5/h3H,1-2H3,(H,8,9);2-4H2,1H3


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