N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide

C59H66N7O8P — CID 161059473

About N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide

N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide (PubChem CID 161059473) has the molecular formula C59H66N7O8P and a molecular weight of 1032.19 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]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide.

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]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide
• PubChem CID: 161059473
• Molecular Formula: C59H66N7O8P
• Molecular Weight: 1032.19 g/mol
• Exact Mass: 1031.47
• 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]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CCC(=O)CCCc6ccccc6)cc5)ncnc43)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C59H66N7O8P/c1-41(2)66(42(3)4)75(72-36-14-35-60)74-52-37-54(73-53(52)38-71-59(46-18-11-8-12-19-46,47-26-31-50(69-5)32-27-47)48-28-33-51(70-6)34-29-48)65-40-63-55-56(61-39-62-57(55)65)64-58(68)45-24-21-44(22-25-45)23-30-49(67)20-13-17-43-15-9-7-10-16-43/h7-12,15-16,18-19,21-22,24-29,31-34,39-42,52-54H,13-14,17,20,23,30,36-38H2,1-6H3,(H,61,62,64,68)/t52-,53-,54-,75?/m1/s1
• InChIKey: STJIDFLJAXONHJ-FYNCAHFLSA-N
• XLogP: 11.58
• TPSA: 172.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.19
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	1
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]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide?

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]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide (CID 161059473) is N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide.

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]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide?

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]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CCC(=O)CCCc6ccccc6)cc5)ncnc43)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]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide?

The InChIKey is STJIDFLJAXONHJ-FYNCAHFLSA-N. The full InChI is InChI=1S/C59H66N7O8P/c1-41(2)66(42(3)4)75(72-36-14-35-60)74-52-37-54(73-53(52)38-71-59(46-18-11-8-12-19-46,47-26-31-50(69-5)32-27-47)48-28-33-51(70-6)34-29-48)65-40-63-55-56(61-39-62-57(55)65)64-58(68)45-24-21-44(22-25-45)23-30-49(67)20-13-17-43-15-9-7-10-16-43/h7-12,15-16,18-19,21-22,24-29,31-34,39-42,52-54H,13-14,17,20,23,30,36-38H2,1-6H3,(H,61,62,64,68)/t52-,53-,54-,75?/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]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide?

N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide has a molecular weight of 1032.19 g/mol, XLogP of 11.58, 26 rotatable bonds, 1 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]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide is sourced from PubChem (CID 161059473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).