[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate

C36H40ClN2O9P — CID 10628587

About [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate

[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate (PubChem CID 10628587) has the molecular formula C36H40ClN2O9P and a molecular weight of 711.15 g/mol. Its IUPAC name is [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate
• PubChem CID: 10628587
• Molecular Formula: C36H40ClN2O9P
• Molecular Weight: 711.15 g/mol
• Exact Mass: 710.22
• IUPAC Name: [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(Cl)OC(=O)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H40ClN2O9P/c1-23-21-39(34(42)38-32(23)40)31-20-29(47-49(37)48-33(41)35(2,3)4)30(46-31)22-45-36(24-10-8-7-9-11-24,25-12-16-27(43-5)17-13-25)26-14-18-28(44-6)19-15-26/h7-19,21,29-31H,20,22H2,1-6H3,(H,38,40,42)/t29-,30+,31+,49?/m0/s1
• InChIKey: GNXZKALZRJNBRZ-DJRCZKTHSA-N
• XLogP: 6.60
• TPSA: 127.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.15
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate?

The IUPAC name of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate (CID 10628587) is [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate?

The canonical SMILES for [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(Cl)OC(=O)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate?

The InChIKey is GNXZKALZRJNBRZ-DJRCZKTHSA-N. The full InChI is InChI=1S/C36H40ClN2O9P/c1-23-21-39(34(42)38-32(23)40)31-20-29(47-49(37)48-33(41)35(2,3)4)30(46-31)22-45-36(24-10-8-7-9-11-24,25-12-16-27(43-5)17-13-25)26-14-18-28(44-6)19-15-26/h7-19,21,29-31H,20,22H2,1-6H3,(H,38,40,42)/t29-,30+,31+,49?/m0/s1.

What are the key properties of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate?

[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate has a molecular weight of 711.15 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10628587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).