N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide

C51H60N7O9P — CID 172642916

About N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide

N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 172642916) has the molecular formula C51H60N7O9P and a molecular weight of 946.05 g/mol. Its IUPAC name is N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
• PubChem CID: 172642916
• Molecular Formula: C51H60N7O9P
• Molecular Weight: 946.05 g/mol
• Exact Mass: 945.42
• IUPAC Name: N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccc(C(C)C)cc5)nc43)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H60N7O9P/c1-33(2)36-15-21-42(22-16-36)63-31-45(59)54-50-55-48-47(49(60)56-50)53-32-57(48)46-29-43(67-68(65-28-12-27-52)58(34(3)4)35(5)6)44(66-46)30-64-51(37-13-10-9-11-14-37,38-17-23-40(61-7)24-18-38)39-19-25-41(62-8)26-20-39/h9-11,13-26,32-35,43-44,46H,12,28-31H2,1-8H3,(H2,54,55,56,59,60)/t43-,44-,46-,68?/m1/s1
• InChIKey: BTWWAYGTCZANKL-JOJKMRFWSA-N
• XLogP: 9.24
• TPSA: 184.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.05
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide (CID 172642916) is N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccc(C(C)C)cc5)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,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide?

The InChIKey is BTWWAYGTCZANKL-JOJKMRFWSA-N. The full InChI is InChI=1S/C51H60N7O9P/c1-33(2)36-15-21-42(22-16-36)63-31-45(59)54-50-55-48-47(49(60)56-50)53-32-57(48)46-29-43(67-68(65-28-12-27-52)58(34(3)4)35(5)6)44(66-46)30-64-51(37-13-10-9-11-14-37,38-17-23-40(61-7)24-18-38)39-19-25-41(62-8)26-20-39/h9-11,13-26,32-35,43-44,46H,12,28-31H2,1-8H3,(H2,54,55,56,59,60)/t43-,44-,46-,68?/m1/s1.

What are the key properties of N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide?

N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 946.05 g/mol, XLogP of 9.24, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 172642916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).