[2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C41H44N4O13PS- — CID 164684678

About [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 164684678) has the molecular formula C41H44N4O13PS- and a molecular weight of 863.86 g/mol. Its IUPAC name is [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• PubChem CID: 164684678
• Molecular Formula: C41H44N4O13PS-
• Molecular Weight: 863.86 g/mol
• Exact Mass: 863.24
• IUPAC Name: [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• SMILES: COc1ccc(C(OCC(Cn2cc(C)c(=O)[nH]c2=O)OP([O-])(=S)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H45N4O13PS/c1-25-20-44(39(49)42-37(25)47)22-33(58-59(51,60)55-24-35-34(56-27(3)46)19-36(57-35)45-21-26(2)38(48)43-40(45)50)23-54-41(28-9-7-6-8-10-28,29-11-15-31(52-4)16-12-29)30-13-17-32(53-5)18-14-30/h6-18,20-21,33-36H,19,22-24H2,1-5H3,(H,51,60)(H,42,47,49)(H,43,48,50)/p-1
• InChIKey: RGENPVZERUKALP-UHFFFAOYSA-M
• XLogP: 2.94
• TPSA: 214.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.86
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The IUPAC name of [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 164684678) is [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

What is the SMILES notation for [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The canonical SMILES for [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is COc1ccc(C(OCC(Cn2cc(C)c(=O)[nH]c2=O)OP([O-])(=S)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The InChIKey is RGENPVZERUKALP-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H45N4O13PS/c1-25-20-44(39(49)42-37(25)47)22-33(58-59(51,60)55-24-35-34(56-27(3)46)19-36(57-35)45-21-26(2)38(48)43-40(45)50)23-54-41(28-9-7-6-8-10-28,29-11-15-31(52-4)16-12-29)30-13-17-32(53-5)18-14-30/h6-18,20-21,33-36H,19,22-24H2,1-5H3,(H,51,60)(H,42,47,49)(H,43,48,50)/p-1.

What are the key properties of [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

[2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 863.86 g/mol, XLogP of 2.94, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 164684678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).