N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide

C47H54F6N7O8P — CID 58361520

About N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide

N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide (PubChem CID 58361520) has the molecular formula C47H54F6N7O8P and a molecular weight of 989.95 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
• PubChem CID: 58361520
• Molecular Formula: C47H54F6N7O8P
• Molecular Weight: 989.95 g/mol
• Exact Mass: 989.37
• IUPAC Name: N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)C(OCOCC(C(F)(F)F)C(F)(F)F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C47H54F6N7O8P/c1-29(2)60(30(3)4)69(66-23-11-22-54)68-40-37(24-65-45(33-12-9-8-10-13-33,34-16-14-31(5)15-17-34)35-18-20-36(62-7)21-19-35)67-44(41(40)64-28-63-25-38(46(48,49)50)47(51,52)53)59-27-57-39-42(58-32(6)61)55-26-56-43(39)59/h8-10,12-21,26-27,29-30,37-38,40-41,44H,11,23-25,28H2,1-7H3,(H,55,56,58,61)/t37-,40+,41?,44-,45?,69?/m1/s1
• InChIKey: KZWLMKONEABJJD-UYYMCODFSA-N
• XLogP: 9.77
• TPSA: 164.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.95
LogP ≤ 5	9.77
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': '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,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?

The IUPAC name of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide (CID 58361520) is N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)C(OCOCC(C(F)(F)F)C(F)(F)F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(C)cc2)cc1.

What is the InChIKey of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?

The InChIKey is KZWLMKONEABJJD-UYYMCODFSA-N. The full InChI is InChI=1S/C47H54F6N7O8P/c1-29(2)60(30(3)4)69(66-23-11-22-54)68-40-37(24-65-45(33-12-9-8-10-13-33,34-16-14-31(5)15-17-34)35-18-20-36(62-7)21-19-35)67-44(41(40)64-28-63-25-38(46(48,49)50)47(51,52)53)59-27-57-39-42(58-32(6)61)55-26-56-43(39)59/h8-10,12-21,26-27,29-30,37-38,40-41,44H,11,23-25,28H2,1-7H3,(H,55,56,58,61)/t37-,40+,41?,44-,45?,69?/m1/s1.

What are the key properties of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?

N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide has a molecular weight of 989.95 g/mol, XLogP of 9.77, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 58361520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).