2-naphthalen-1-ylethanoic acid; sodium; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 2-naphthalen-1-ylethanoic acid; sodium; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 2-(1-naphthyl)acetic acid; sodium; 1,3,7-trimethylpurine-2,6-dione CAS Name: 2-(1-naphthalenyl)acetic acid; sodium; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 2-naphthalen-1-ylacetic acid; sodium; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; 2-(1-naphthyl)acetic acid; sodium Formula: C20H20N4NaO4 MolecularWeight: 403.38697

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C2C(=C1)C=CC=C2CC(=O)O.[Na]

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C2C(=C1)C=CC=C2CC(=O)O.[Na]

InChI

InChI=1S/C12H10O2.C8H10N4O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h1-7H,8H2,(H,13,14);4H,1-3H3;