N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide

C60H68FN8O11P — CID 165366177

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide (PubChem CID 165366177) has the molecular formula C60H68FN8O11P and a molecular weight of 1127.22 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
• PubChem CID: 165366177
• Molecular Formula: C60H68FN8O11P
• Molecular Weight: 1127.22 g/mol
• Exact Mass: 1126.47
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)[C@H](OC3(OC)CCN(c4ccccc4F)CC3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C60H68FN8O11P/c1-40(2)69(41(3)4)81(77-36-16-33-62)80-53-50(37-76-60(42-17-10-8-11-18-42,43-23-27-45(72-5)28-24-43)44-25-29-46(73-6)30-26-44)78-57(54(53)79-59(74-7)31-34-67(35-32-59)49-22-15-14-21-48(49)61)68-39-63-52-55(68)65-58(66-56(52)71)64-51(70)38-75-47-19-12-9-13-20-47/h8-15,17-30,39-41,50,53-54,57H,16,31-32,34-38H2,1-7H3,(H2,64,65,66,70,71)/t50-,53-,54-,57-,81?/m1/s1
• InChIKey: SMGQABJERKUYQU-CUARCHRZSA-N
• XLogP: 9.89
• TPSA: 206.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.22
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide (CID 165366177) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)[C@H](OC3(OC)CCN(c4ccccc4F)CC3)[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]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?

The InChIKey is SMGQABJERKUYQU-CUARCHRZSA-N. The full InChI is InChI=1S/C60H68FN8O11P/c1-40(2)69(41(3)4)81(77-36-16-33-62)80-53-50(37-76-60(42-17-10-8-11-18-42,43-23-27-45(72-5)28-24-43)44-25-29-46(73-6)30-26-44)78-57(54(53)79-59(74-7)31-34-67(35-32-59)49-22-15-14-21-48(49)61)68-39-63-52-55(68)65-58(66-56(52)71)64-51(70)38-75-47-19-12-9-13-20-47/h8-15,17-30,39-41,50,53-54,57H,16,31-32,34-38H2,1-7H3,(H2,64,65,66,70,71)/t50-,53-,54-,57-,81?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide has a molecular weight of 1127.22 g/mol, XLogP of 9.89, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 165366177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).