N-ethylethanamine; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: N-ethylethanamine; 1,3,7-trimethylpurine-2,6-dione Openeye Name: N-ethylethanamine; 1,3,7-trimethylpurine-2,6-dione CAS Name: N-ethylethanamine; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: N-ethylethanamine; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; diethylamine Formula: C12H21N5O2 MolecularWeight: 267.32744

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Descriptors Computed from Structure

Canonical SMILES:

CCNCC.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCNCC.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C8H10N4O2.C4H11N/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-3-5-4-2/h4H,1-3H3;5H,3-4H2,1-2H3