C21H28N6O6 — CID 23536946
tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate (PubChem CID 23536946) has the molecular formula C21H28N6O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate.
| Compound Name | tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate |
|---|---|
| PubChem CID | 23536946 |
| Molecular Formula | C21H28N6O6 |
| Molecular Weight | 460.49 g/mol |
| Exact Mass | 460.21 |
| IUPAC Name | tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate |
| SMILES | CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)[nH]c(=O)n2CC(=O)OC |
| InChI | InChI=1S/C21H28N6O6/c1-6-7-8-26-15-16(27(13-14(28)32-5)19(30)23-17(15)29)22-18(26)24-9-11-25(12-10-24)20(31)33-21(2,3)4/h8-13H2,1-5H3,(H,23,29,30) |
| InChIKey | XYRSWOSNEUQMAJ-UHFFFAOYSA-N |
| XLogP | 0.14 |
| TPSA | 131.76 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| Complexity | — |
Passes Rule of Five
| Rule | Value |
|---|---|
| MW ≤ 500 | 460.49 |
| LogP ≤ 5 | 0.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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