(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid; 1,3,7-trimethylpurine-2,6-dione Openeye Name: (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid; 1,3,7-trimethylpurine-2,6-dione CAS Name: (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid; 1,3,7-trimethylpurine-2,6-dione Traditional Name: (2S)-2-acetamido-3-(1H-indol-3-yl)propionic acid; caffeine Formula: C21H24N6O5 MolecularWeight: 440.45246

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C13H14N2O3.C8H10N4O2/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18);4H,1-3H3/t12-;/m0./s1