(1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: (1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol; 1,3,7-trimethylpurine-2,6-dione Openeye Name: (1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol; 1,3,7-trimethylpurine-2,6-dione CAS Name: (1R,2S)-2-(methylamino)-1-phenyl-1-propanol; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; (1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol Formula: C18H25N5O3 MolecularWeight: 359.4228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H15NO.C8H10N4O2/c1-8(11-2)10(12)9-6-4-3-5-7-9;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h3-8,10-12H,1-2H3;4H,1-3H3/t8-,10-;/m0./s1