N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide

C49H56N7O8P — CID 88959288

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide (PubChem CID 88959288) has the molecular formula C49H56N7O8P and a molecular weight of 902.00 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-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide.

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-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide
• PubChem CID: 88959288
• Molecular Formula: C49H56N7O8P
• Molecular Weight: 902.00 g/mol
• Exact Mass: 901.39
• 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-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)[C@H](OCc3ccccc3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C49H56N7O8P/c1-33(2)56(34(3)4)65(62-28-14-27-50)64-44-42(30-61-49(37-17-12-9-13-18-37,38-19-23-40(58-6)24-20-38)39-21-25-41(59-7)26-22-39)63-48(45(44)60-29-36-15-10-8-11-16-36)55-32-53-43-46(54-35(5)57)51-31-52-47(43)55/h8-13,15-26,31-34,42,44-45,48H,14,28-30H2,1-7H3,(H,51,52,54,57)/t42-,44-,45-,48-,65?/m1/s1
• InChIKey: FYYIBHVNXIXHTE-ZXGSXRRMSA-N
• XLogP: 8.95
• TPSA: 164.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.00
LogP ≤ 5	8.95
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,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide?

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-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide (CID 88959288) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide.

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-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide?

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-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)[C@H](OCc3ccccc3)[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-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide?

The InChIKey is FYYIBHVNXIXHTE-ZXGSXRRMSA-N. The full InChI is InChI=1S/C49H56N7O8P/c1-33(2)56(34(3)4)65(62-28-14-27-50)64-44-42(30-61-49(37-17-12-9-13-18-37,38-19-23-40(58-6)24-20-38)39-21-25-41(59-7)26-22-39)63-48(45(44)60-29-36-15-10-8-11-16-36)55-32-53-43-46(54-35(5)57)51-31-52-47(43)55/h8-13,15-26,31-34,42,44-45,48H,14,28-30H2,1-7H3,(H,51,52,54,57)/t42-,44-,45-,48-,65?/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-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide?

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide has a molecular weight of 902.00 g/mol, XLogP of 8.95, 21 rotatable bonds, 1 hydrogen bond donors, and 14 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-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 88959288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).