(2S)-2-azanyl-3-phenyl-propanoic acid; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: (2S)-2-azanyl-3-phenyl-propanoic acid; 1,3,7-trimethylpurine-2,6-dione Openeye Name: (2S)-2-amino-3-phenyl-propanoic acid; 1,3,7-trimethylpurine-2,6-dione CAS Name: (2S)-2-amino-3-phenylpropanoic acid; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: (2S)-2-amino-3-phenylpropanoic acid; 1,3,7-trimethylpurine-2,6-dione Traditional Name: (2S)-2-amino-3-phenyl-propionic acid; caffeine Formula: C17H21N5O4 MolecularWeight: 359.37974

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)CC(C(=O)O)N

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C[C@@H](C(=O)O)N

InChI

InChI=1S/C9H11NO2.C8H10N4O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-5,8H,6,10H2,(H,11,12);4H,1-3H3/t8-;/m0./s1