[(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate

C36H40N2O10 — CID 54226087

About [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate (PubChem CID 54226087) has the molecular formula C36H40N2O10 and a molecular weight of 660.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate
• PubChem CID: 54226087
• Molecular Formula: C36H40N2O10
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.27
• IUPAC Name: [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate
• SMILES: COCCO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(OC)(OC)C(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C36H40N2O10/c1-25(39)47-31-29(48-33(32(31)45-23-22-42-2)38-21-20-30(40)37-34(38)41)24-46-36(43-3,44-4)35(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-21,29,31-33H,22-24H2,1-4H3,(H,37,40,41)/t29-,31-,32-,33-/m1/s1
• InChIKey: QFYQRHKPKWVLGT-WXQJYUTRSA-N
• XLogP: 3.40
• TPSA: 136.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate (CID 54226087) is [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate is COCCO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(OC)(OC)C(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate?

The InChIKey is QFYQRHKPKWVLGT-WXQJYUTRSA-N. The full InChI is InChI=1S/C36H40N2O10/c1-25(39)47-31-29(48-33(32(31)45-23-22-42-2)38-21-20-30(40)37-34(38)41)24-46-36(43-3,44-4)35(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-21,29,31-33H,22-24H2,1-4H3,(H,37,40,41)/t29-,31-,32-,33-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate?

[(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate has a molecular weight of 660.72 g/mol, XLogP of 3.40, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate is sourced from PubChem (CID 54226087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).