Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

C₃₆H₄₇N₅O₈S — CID 156638291

About Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (PubChem CID 156638291) has the molecular formula C₃₆H₄₇N₅O₈S and a molecular weight of 709.87 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• PubChem CID: 156638291
• Molecular Formula: C₃₆H₄₇N₅O₈S
• Molecular Weight: 709.87 g/mol
• Exact Mass: 709.31
• IUPAC Name: tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• SMILES: COCCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC1(C)C[C@H]2CC[C@@H](C1)O2
• InChI: InChI=1S/C36H47N5O8S/c1-22-28-29(42)40(35(5,6)32(43)49-34(2,3)4)33(44)39(31(28)50-30(22)41-37-15-16-38-41)21-27(25-11-9-10-12-26(25)46-18-17-45-8)48-36(7)19-23-13-14-24(20-36)47-23/h9-12,15-16,23-24,27H,13-14,17-21H2,1-8H3/t23-,24+,27-,36?/m0/s1
• InChIKey: DZVLNDWWWFDJBF-UONPTBRPSA-N
• XLogP: 5.07
• TPSA: 137.93 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.87
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The IUPAC name of Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (CID 156638291) is tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

What is the SMILES notation for Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The canonical SMILES for Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is COCCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC1(C)C[C@H]2CC[C@@H](C1)O2.

What is the InChIKey of Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The InChIKey is DZVLNDWWWFDJBF-UONPTBRPSA-N. The full InChI is InChI=1S/C36H47N5O8S/c1-22-28-29(42)40(35(5,6)32(43)49-34(2,3)4)33(44)39(31(28)50-30(22)41-37-15-16-38-41)21-27(25-11-9-10-12-26(25)46-18-17-45-8)48-36(7)19-23-13-14-24(20-36)47-23/h9-12,15-16,23-24,27H,13-14,17-21H2,1-8H3/t23-,24+,27-,36?/m0/s1.

What are the key properties of Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate has a molecular weight of 709.87 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 156638291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156638291 — identifiers, structure, computed properties (public domain)

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