Molecule ID: 23669229

IUPAC Name: sodium;1,3,7-trimethylpurine-2,6-dione;benzoate

Description: The molecule is a mixture of caffeine and sodium benzoate. It is used for the treatment of acute respiratory depression associated with overdosage of CNS depressant drugs and also used in combination with ergotamine to prevent vascular headaches. It contains a caffeine and a sodium benzoate.

SMILES: Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C([O-])c1ccccc1.[Na+]

SELFIES: [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O].[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Na+1]

InChI: InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1

Molecular Properties:
- Polar Surface Area: 98.6 Ų
- LogP: nan