[1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate

C48H54N7O8P — CID 18395031

About [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate

[1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate (PubChem CID 18395031) has the molecular formula C48H54N7O8P and a molecular weight of 887.97 g/mol. Its IUPAC name is [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate.

Molecular Properties

• Compound Name: [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate
• PubChem CID: 18395031
• Molecular Formula: C48H54N7O8P
• Molecular Weight: 887.97 g/mol
• Exact Mass: 887.38
• IUPAC Name: [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate
• SMILES: COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(OC(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C48H54N7O8P/c1-31(2)55(32(3)4)64(60-28-14-27-49)63-40-41(61-46(42(40)59-7)54-30-53-39-44(50)51-29-52-45(39)54)43(62-47(56)33-15-10-8-11-16-33)48(34-17-12-9-13-18-34,35-19-23-37(57-5)24-20-35)36-21-25-38(58-6)26-22-36/h8-13,15-26,29-32,40-43,46H,14,28H2,1-7H3,(H2,50,51,52)/t40-,41+,42-,43?,46-,64?/m1/s1
• InChIKey: SXVWAHMZZYSOBW-LKKBFDHLSA-N
• XLogP: 8.26
• TPSA: 178.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.97
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate?

The IUPAC name of [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate (CID 18395031) is [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate.

What is the SMILES notation for [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate?

The canonical SMILES for [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(OC(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1.

What is the InChIKey of [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate?

The InChIKey is SXVWAHMZZYSOBW-LKKBFDHLSA-N. The full InChI is InChI=1S/C48H54N7O8P/c1-31(2)55(32(3)4)64(60-28-14-27-49)63-40-41(61-46(42(40)59-7)54-30-53-39-44(50)51-29-52-45(39)54)43(62-47(56)33-15-10-8-11-16-33)48(34-17-12-9-13-18-34,35-19-23-37(57-5)24-20-35)36-21-25-38(58-6)26-22-36/h8-13,15-26,29-32,40-43,46H,14,28H2,1-7H3,(H2,50,51,52)/t40-,41+,42-,43?,46-,64?/m1/s1.

What are the key properties of [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate?

[1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate has a molecular weight of 887.97 g/mol, XLogP of 8.26, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate is sourced from PubChem (CID 18395031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).