About tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 19789736) has the molecular formula C23H37N5O8
and a molecular weight of 511.58 g/mol. Its IUPAC name is tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
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| PubChem CID | 19789736 |
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| Molecular Formula | C23H37N5O8 |
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| Molecular Weight | 511.58 g/mol |
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| Exact Mass | 511.26 |
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| IUPAC Name | tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
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| SMILES | COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCCCOCOC(C)C |
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| InChI | InChI=1S/C23H37N5O8/c1-15(2)33-14-32-11-10-12-34-27-13-24-16-17(27)25-19(26-18(16)31-9)28(20(29)35-22(3,4)5)21(30)36-23(6,7)8/h13,15H,10-12,14H2,1-9H3 |
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| InChIKey | RYULCNVENFRNJY-UHFFFAOYSA-N |
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| XLogP | 3.73 |
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| TPSA | 136.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.58 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 19789736) is tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCCCOCOC(C)C.
What is the InChIKey of tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RYULCNVENFRNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O8/c1-15(2)33-14-32-11-10-12-34-27-13-24-16-17(27)25-19(26-18(16)31-9)28(20(29)35-22(3,4)5)21(30)36-23(6,7)8/h13,15H,10-12,14H2,1-9H3.
What are the key properties of tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 511.58 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 19789736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).