2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate

C58H75N8O10PSi — CID 162693763

About 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate

2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate (PubChem CID 162693763) has the molecular formula C58H75N8O10PSi and a molecular weight of 1103.34 g/mol. Its IUPAC name is 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate.

Molecular Properties

• Compound Name: 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate
• PubChem CID: 162693763
• Molecular Formula: C58H75N8O10PSi
• Molecular Weight: 1103.34 g/mol
• Exact Mass: 1102.51
• IUPAC Name: 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCOC(=O)c5ccccc5)c(/N=C/N(C)C)nc43)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C58H75N8O10PSi/c1-40(2)66(41(3)4)77(73-35-20-33-59)75-51-50(76-78(12,13)57(5,6)7)48(37-72-58(43-23-18-15-19-24-43,44-25-29-46(69-10)30-26-44)45-27-31-47(70-11)32-28-45)74-54(51)65-39-60-49-52(65)62-56(61-38-63(8)9)64(53(49)67)34-36-71-55(68)42-21-16-14-17-22-42/h14-19,21-32,38-41,48,50-51,54H,20,34-37H2,1-13H3/b61-38+/t48-,50-,51-,54-,77?/m1/s1
• InChIKey: YHASEBCJIPQUTQ-DAOBIRLCSA-N
• XLogP: 10.65
• TPSA: 186.25 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.34
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate?

The IUPAC name of 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate (CID 162693763) is 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate.

What is the SMILES notation for 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate?

The canonical SMILES for 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCOC(=O)c5ccccc5)c(/N=C/N(C)C)nc43)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate?

The InChIKey is YHASEBCJIPQUTQ-DAOBIRLCSA-N. The full InChI is InChI=1S/C58H75N8O10PSi/c1-40(2)66(41(3)4)77(73-35-20-33-59)75-51-50(76-78(12,13)57(5,6)7)48(37-72-58(43-23-18-15-19-24-43,44-25-29-46(69-10)30-26-44)45-27-31-47(70-11)32-28-45)74-54(51)65-39-60-49-52(65)62-56(61-38-63(8)9)64(53(49)67)34-36-71-55(68)42-21-16-14-17-22-42/h14-19,21-32,38-41,48,50-51,54H,20,34-37H2,1-13H3/b61-38+/t48-,50-,51-,54-,77?/m1/s1.

What are the key properties of 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate?

2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate has a molecular weight of 1103.34 g/mol, XLogP of 10.65, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxopurin-1-yl]ethyl benzoate is sourced from PubChem (CID 162693763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).