[2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate

C48H57N4O12P — CID 20614229

About [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate

[2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate (PubChem CID 20614229) has the molecular formula C48H57N4O12P and a molecular weight of 912.97 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate.

Molecular Properties

• Compound Name: [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate
• PubChem CID: 20614229
• Molecular Formula: C48H57N4O12P
• Molecular Weight: 912.97 g/mol
• Exact Mass: 912.37
• IUPAC Name: [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate
• SMILES: COc1ccc(C(OCC2OC(n3cc(C#CC(COC(C)=O)COC(C)=O)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H57N4O12P/c1-32(2)52(33(3)4)65(62-26-12-25-49)64-43-27-45(51-28-37(46(55)50-47(51)56)16-15-36(29-59-34(5)53)30-60-35(6)54)63-44(43)31-61-48(38-13-10-9-11-14-38,39-17-21-41(57-7)22-18-39)40-19-23-42(58-8)24-20-40/h9-11,13-14,17-24,28,32-33,36,43-45H,12,26-27,29-31H2,1-8H3,(H,50,55,56)
• InChIKey: WAFGFDGHNLHRSK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 189.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.97
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate?

The IUPAC name of [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate (CID 20614229) is [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate.

What is the SMILES notation for [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate?

The canonical SMILES for [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate is COc1ccc(C(OCC2OC(n3cc(C#CC(COC(C)=O)COC(C)=O)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate?

The InChIKey is WAFGFDGHNLHRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N4O12P/c1-32(2)52(33(3)4)65(62-26-12-25-49)64-43-27-45(51-28-37(46(55)50-47(51)56)16-15-36(29-59-34(5)53)30-60-35(6)54)63-44(43)31-61-48(38-13-10-9-11-14-38,39-17-21-41(57-7)22-18-39)40-19-23-42(58-8)24-20-40/h9-11,13-14,17-24,28,32-33,36,43-45H,12,26-27,29-31H2,1-8H3,(H,50,55,56).

What are the key properties of [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate?

[2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate has a molecular weight of 912.97 g/mol, XLogP of 6.61, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate is sourced from PubChem (CID 20614229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).