HuagongsheHuagongshe Chemistry Print Report · For research reference only
Thymine dimer
Thymine dimer · Cyclobutadithymine · cis-syn-Thymine dimer · 1,4a,4b,8,8aα,8bα-Hexahydro-4aα,4bα-dimethylcyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,5,7(3H,6H)-tetrone · Cyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,5,7(3H,6H)-tetrone, hexahydro-4a,4b-dimethyl-, (4aR,4bS,8aS,8bR)- · 4aβ,4bβ-Dimethyl-4a,4b,8aβ,8bβ-tetrahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,5,7(1H,3H,6H,8H)-tetrone · 5β,6β-[2,4(1H,3H)-Dioxo-5,6-dihydro-5-methylpyrimidine-5α,6α-diyl]-5-methyl-5,6-dihydropyrimidine-2,4(1H,3H)-dione
Identifiers & Physical Properties
| CAS No. | 3660-32-0 |
|---|---|
| Molecular formula | C10H12N4O4 |
| Average molar mass | 252.23 g/mol |
| Monoisotopic mass | 252.08585488 g/mol |
| SMILES | C[C@]12C(=O)NC(=O)N[C@H]1[C@H]1NC(=O)NC(=O)[C@]12C |
| InChIKey | ASJWEHCPLGMOJE-LJMGSBPFSA-N |
| PubChem CID | 94271 |
Chemical & Physical Properties
| XLogP | -1.8 |
|---|---|
| Topological polar surface area | 116 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 0 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 472 |
| Density | 1.445±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 11.149±0.60(predicted) |