N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide

C53H68N5O10PSi — CID 178189511

About N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide (PubChem CID 178189511) has the molecular formula C53H68N5O10PSi and a molecular weight of 994.21 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide
• PubChem CID: 178189511
• Molecular Formula: C53H68N5O10PSi
• Molecular Weight: 994.21 g/mol
• Exact Mass: 993.45
• IUPAC Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)COc4ccccc4)nc3=O)C(O[Si](C)(C)C(C)(C)C)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H68N5O10PSi/c1-37(2)58(38(3)4)69(65-34-18-32-54)67-48-45(35-64-53(39-19-14-12-15-20-39,40-23-27-42(61-8)28-24-40)41-25-29-43(62-9)30-26-41)66-50(49(48)68-70(10,11)52(5,6)7)57-33-31-46(56-51(57)60)55-47(59)36-63-44-21-16-13-17-22-44/h12-17,19-31,33,37-38,45,48-50H,18,34-36H2,1-11H3,(H,55,56,59,60)/t45-,48+,49?,50-,69?/m1/s1
• InChIKey: HUTVBXXKUWIFOM-NRVXIHTMSA-N
• XLogP: 10.24
• TPSA: 164.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.21
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide?

The IUPAC name of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide (CID 178189511) is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)COc4ccccc4)nc3=O)C(O[Si](C)(C)C(C)(C)C)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide?

The InChIKey is HUTVBXXKUWIFOM-NRVXIHTMSA-N. The full InChI is InChI=1S/C53H68N5O10PSi/c1-37(2)58(38(3)4)69(65-34-18-32-54)67-48-45(35-64-53(39-19-14-12-15-20-39,40-23-27-42(61-8)28-24-40)41-25-29-43(62-9)30-26-41)66-50(49(48)68-70(10,11)52(5,6)7)57-33-31-46(56-51(57)60)55-47(59)36-63-44-21-16-13-17-22-44/h12-17,19-31,33,37-38,45,48-50H,18,34-36H2,1-11H3,(H,55,56,59,60)/t45-,48+,49?,50-,69?/m1/s1.

What are the key properties of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide?

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide has a molecular weight of 994.21 g/mol, XLogP of 10.24, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide is sourced from PubChem (CID 178189511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).