N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide

C44H53F3N5O9P — CID 169008134

About N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 169008134) has the molecular formula C44H53F3N5O9P and a molecular weight of 883.90 g/mol. Its IUPAC name is N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide
• PubChem CID: 169008134
• Molecular Formula: C44H53F3N5O9P
• Molecular Weight: 883.90 g/mol
• Exact Mass: 883.35
• IUPAC Name: N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](CCCNC(=O)C(F)(F)F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H53F3N5O9P/c1-29(2)52(30(3)4)62(59-27-11-24-48)61-39-36(14-10-25-49-41(54)44(45,46)47)40(51-26-23-38(53)50-42(51)55)60-37(39)28-58-43(31-12-8-7-9-13-31,32-15-19-34(56-5)20-16-32)33-17-21-35(57-6)22-18-33/h7-9,12-13,15-23,26,29-30,36-37,39-40H,10-11,14,25,27-28H2,1-6H3,(H,49,54)(H,50,53,55)/t36-,37-,39+,40-,62?/m1/s1
• InChIKey: RNDGKUVSCVDKCF-APMNMTEKSA-N
• XLogP: 7.20
• TPSA: 166.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.90
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide (CID 169008134) is N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](CCCNC(=O)C(F)(F)F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide?

The InChIKey is RNDGKUVSCVDKCF-APMNMTEKSA-N. The full InChI is InChI=1S/C44H53F3N5O9P/c1-29(2)52(30(3)4)62(59-27-11-24-48)61-39-36(14-10-25-49-41(54)44(45,46)47)40(51-26-23-38(53)50-42(51)55)60-37(39)28-58-43(31-12-8-7-9-13-31,32-15-19-34(56-5)20-16-32)33-17-21-35(57-6)22-18-33/h7-9,12-13,15-23,26,29-30,36-37,39-40H,10-11,14,25,27-28H2,1-6H3,(H,49,54)(H,50,53,55)/t36-,37-,39+,40-,62?/m1/s1.

What are the key properties of N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide?

N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 883.90 g/mol, XLogP of 7.20, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 169008134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).