N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide

C51H60N7O8PS — CID 71476949

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide (PubChem CID 71476949) has the molecular formula C51H60N7O8PS and a molecular weight of 962.12 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide
• PubChem CID: 71476949
• Molecular Formula: C51H60N7O8PS
• Molecular Weight: 962.12 g/mol
• Exact Mass: 961.40
• IUPAC Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccccc5)nc(CCSC)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H60N7O8PS/c1-35(2)58(36(3)4)67(64-29-14-28-52)66-43-31-47(57-34-53-48-49(54-45(27-30-68-7)55-50(48)57)56-46(59)33-62-42-17-12-9-13-18-42)65-44(43)32-63-51(37-15-10-8-11-16-37,38-19-23-40(60-5)24-20-38)39-21-25-41(61-6)26-22-39/h8-13,15-26,34-36,43-44,47H,14,27,29-33H2,1-7H3,(H,54,55,56,59)/t43-,44+,47+,67?/m0/s1
• InChIKey: VZQYUHURKMJPBJ-QEPWLFQZSA-N
• XLogP: 9.72
• TPSA: 164.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.12
LogP ≤ 5	9.72
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'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide?

The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide (CID 71476949) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccccc5)nc(CCSC)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide?

The InChIKey is VZQYUHURKMJPBJ-QEPWLFQZSA-N. The full InChI is InChI=1S/C51H60N7O8PS/c1-35(2)58(36(3)4)67(64-29-14-28-52)66-43-31-47(57-34-53-48-49(54-45(27-30-68-7)55-50(48)57)56-46(59)33-62-42-17-12-9-13-18-42)65-44(43)32-63-51(37-15-10-8-11-16-37,38-19-23-40(60-5)24-20-38)39-21-25-41(61-6)26-22-39/h8-13,15-26,34-36,43-44,47H,14,27,29-33H2,1-7H3,(H,54,55,56,59)/t43-,44+,47+,67?/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide?

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide has a molecular weight of 962.12 g/mol, XLogP of 9.72, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide is sourced from PubChem (CID 71476949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).