N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide

C57H71N8O8PSSi — CID 10843783

About N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide

N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide (PubChem CID 10843783) has the molecular formula C57H71N8O8PSSi and a molecular weight of 1087.37 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide
• PubChem CID: 10843783
• Molecular Formula: C57H71N8O8PSSi
• Molecular Weight: 1087.37 g/mol
• Exact Mass: 1086.46
• IUPAC Name: N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(SCCC#N)nc(NC(=O)Cc5ccccc5)nc43)[C@H](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/C57H71N8O8PSSi/c1-39(2)65(40(3)4)74(70-34-18-32-58)72-50-47(37-69-57(42-22-16-13-17-23-42,43-24-28-45(67-8)29-25-43)44-26-30-46(68-9)31-27-44)71-54(51(50)73-76(10,11)56(5,6)7)64-38-60-49-52(64)62-55(63-53(49)75-35-19-33-59)61-48(66)36-41-20-14-12-15-21-41/h12-17,20-31,38-40,47,50-51,54H,18-19,34-37H2,1-11H3,(H,61,62,63,66)/t47-,50-,51-,54-,74?/m1/s1
• InChIKey: AMFKXJMGLGFFBE-ZDMCUWRDSA-N
• XLogP: 11.99
• TPSA: 188.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.37
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide?

The IUPAC name of N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide (CID 10843783) is N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(SCCC#N)nc(NC(=O)Cc5ccccc5)nc43)[C@H](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-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide?

The InChIKey is AMFKXJMGLGFFBE-ZDMCUWRDSA-N. The full InChI is InChI=1S/C57H71N8O8PSSi/c1-39(2)65(40(3)4)74(70-34-18-32-58)72-50-47(37-69-57(42-22-16-13-17-23-42,43-24-28-45(67-8)29-25-43)44-26-30-46(68-9)31-27-44)71-54(51(50)73-76(10,11)56(5,6)7)64-38-60-49-52(64)62-55(63-53(49)75-35-19-33-59)61-48(66)36-41-20-14-12-15-21-41/h12-17,20-31,38-40,47,50-51,54H,18-19,34-37H2,1-11H3,(H,61,62,63,66)/t47-,50-,51-,54-,74?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide?

N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide has a molecular weight of 1087.37 g/mol, XLogP of 11.99, 25 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,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]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 10843783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).