N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide

C58H76N7O10PSi — CID 136861687

About N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide

N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide (PubChem CID 136861687) has the molecular formula C58H76N7O10PSi and a molecular weight of 1090.34 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide
• PubChem CID: 136861687
• Molecular Formula: C58H76N7O10PSi
• Molecular Weight: 1090.34 g/mol
• Exact Mass: 1089.52
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide
• SMILES: COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccc(C(C)(C)C)cc5)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C58H76N7O10PSi/c1-37(2)65(38(3)4)76(72-34-18-33-59)74-48-49(51(67)58(40-19-16-15-17-20-40,41-23-27-43(69-11)28-24-41)42-25-29-44(70-12)30-26-42)73-54(50(48)75-77(13,14)57(8,9)10)64-36-60-47-52(64)62-55(63-53(47)68)61-46(66)35-71-45-31-21-39(22-32-45)56(5,6)7/h15-17,19-32,36-38,48-51,54,67H,18,34-35H2,1-14H3,(H2,61,62,63,66,68)/t48-,49+,50-,51?,54-,76?/m1/s1
• InChIKey: BLPPDVMUUZMNCE-XHCVNYLKSA-N
• XLogP: 10.80
• TPSA: 204.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.34
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide (CID 136861687) is N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccc(C(C)(C)C)cc5)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide?

The InChIKey is BLPPDVMUUZMNCE-XHCVNYLKSA-N. The full InChI is InChI=1S/C58H76N7O10PSi/c1-37(2)65(38(3)4)76(72-34-18-33-59)74-48-49(51(67)58(40-19-16-15-17-20-40,41-23-27-43(69-11)28-24-41)42-25-29-44(70-12)30-26-42)73-54(50(48)75-77(13,14)57(8,9)10)64-36-60-47-52(64)62-55(63-53(47)68)61-46(66)35-71-45-31-21-39(22-32-45)56(5,6)7/h15-17,19-32,36-38,48-51,54,67H,18,34-35H2,1-14H3,(H2,61,62,63,66,68)/t48-,49+,50-,51?,54-,76?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide?

N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide has a molecular weight of 1090.34 g/mol, XLogP of 10.80, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide is sourced from PubChem (CID 136861687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).