methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate

C45H54N3O14PS — CID 10964060

About methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate

methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate (PubChem CID 10964060) has the molecular formula C45H54N3O14PS and a molecular weight of 923.97 g/mol. Its IUPAC name is methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate
• PubChem CID: 10964060
• Molecular Formula: C45H54N3O14PS
• Molecular Weight: 923.97 g/mol
• Exact Mass: 923.31
• IUPAC Name: methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate
• SMILES: COCCOP(=O)(O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)C(C)(C)C)SCC(C#N)(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(=O)OC
• InChI: InChI=1S/C45H54N3O14PS/c1-30-25-48(42(52)47-39(30)49)38-24-36(37(61-38)26-58-40(50)43(2,3)4)62-63(53,60-23-22-54-5)64-29-44(27-46,41(51)57-8)28-59-45(31-12-10-9-11-13-31,32-14-18-34(55-6)19-15-32)33-16-20-35(56-7)21-17-33/h9-21,25,36-38H,22-24,26,28-29H2,1-8H3,(H,47,49,52)/t36-,37+,38+,44?,63?/m0/s1
• InChIKey: QVRLQBAYNIBOAJ-NUVPSBRGSA-N
• XLogP: 6.32
• TPSA: 212.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.97
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate (CID 10964060) is methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate.

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

The canonical SMILES for methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate is COCCOP(=O)(O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)C(C)(C)C)SCC(C#N)(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(=O)OC.

What is the InChIKey of methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate?

The InChIKey is QVRLQBAYNIBOAJ-NUVPSBRGSA-N. The full InChI is InChI=1S/C45H54N3O14PS/c1-30-25-48(42(52)47-39(30)49)38-24-36(37(61-38)26-58-40(50)43(2,3)4)62-63(53,60-23-22-54-5)64-29-44(27-46,41(51)57-8)28-59-45(31-12-10-9-11-13-31,32-14-18-34(55-6)19-15-32)33-16-20-35(56-7)21-17-33/h9-21,25,36-38H,22-24,26,28-29H2,1-8H3,(H,47,49,52)/t36-,37+,38+,44?,63?/m0/s1.

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

methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate has a molecular weight of 923.97 g/mol, XLogP of 6.32, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-cyano-3-[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]sulfanylpropanoate is sourced from PubChem (CID 10964060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).