(3S)-3-(aminomethyl)-5-methyl-hexanoic acid; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: (3S)-3-(aminomethyl)-5-methyl-hexanoic acid; 1,3,7-trimethylpurine-2,6-dione Openeye Name: (3S)-3-(aminomethyl)-5-methyl-hexanoic acid; 1,3,7-trimethylpurine-2,6-dione CAS Name: (3S)-3-(aminomethyl)-5-methylhexanoic acid; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: (3S)-3-(aminomethyl)-5-methylhexanoic acid; 1,3,7-trimethylpurine-2,6-dione Traditional Name: (3S)-3-(aminomethyl)-5-methyl-hexanoic acid; caffeine Formula: C16H27N5O4 MolecularWeight: 353.41668

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(CC(=O)O)CN.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(C)C[C@@H](CC(=O)O)CN.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C8H10N4O2.C8H17NO2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-6(2)3-7(5-9)4-8(10)11/h4H,1-3H3;6-7H,3-5,9H2,1-2H3,(H,10,11)/t;7-/m.0/s1