(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)acetic acid
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetic acid
Also Known As: 8-Caffeineacetic acid|KST-1A6950|(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)acetic acid|2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetic acid|2-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)acetic acid
CAS: 6344-37-2
| Molecular Formula | C10H12N4O4 |
|---|---|
| Molecular Weight | 252.08586 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 95.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 252.08586 |
| Monoisotopic Mass | 252.08586 |
| Heavy Atoms | 18 |
| Complexity | 413.0 |
Chemical Identifiers
| CAS Number | 6344-37-2 |
|---|---|
| SMILES | CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC(=O)O |
| InChIKey | CTQOMMSPHMBJHE-UHFFFAOYSA-N |
Product Overview
(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)acetic acid (CAS 6344-37-2), with molecular formula C10H12N4O4 and molecular weight 252.08586 g/mol. IUPAC: 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetic acid.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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