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

C44H55N8O7P — CID 101062276

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

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide (PubChem CID 101062276) has the molecular formula C44H55N8O7P and a molecular weight of 838.95 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide
• PubChem CID: 101062276
• Molecular Formula: C44H55N8O7P
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.39
• IUPAC Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(NC(C)=O)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H55N8O7P/c1-29(2)52(30(3)4)60(57-25-13-24-45)59-37-26-39(51-28-46-40-41(50(6)7)48-43(47-31(5)53)49-42(40)51)58-38(37)27-56-44(32-14-11-10-12-15-32,33-16-20-35(54-8)21-17-33)34-18-22-36(55-9)23-19-34/h10-12,14-23,28-30,37-39H,13,25-27H2,1-9H3,(H,47,48,49,53)/t37-,38+,39+,60?/m0/s1
• InChIKey: VTWFOPCNPXYYCQ-YWDFTHBQSA-N
• XLogP: 7.83
• TPSA: 158.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.95
LogP ≤ 5	7.83
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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide?

The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide (CID 101062276) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(NC(C)=O)nc43)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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide?

The InChIKey is VTWFOPCNPXYYCQ-YWDFTHBQSA-N. The full InChI is InChI=1S/C44H55N8O7P/c1-29(2)52(30(3)4)60(57-25-13-24-45)59-37-26-39(51-28-46-40-41(50(6)7)48-43(47-31(5)53)49-42(40)51)58-38(37)27-56-44(32-14-11-10-12-15-32,33-16-20-35(54-8)21-17-33)34-18-22-36(55-9)23-19-34/h10-12,14-23,28-30,37-39H,13,25-27H2,1-9H3,(H,47,48,49,53)/t37-,38+,39+,60?/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide?

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide has a molecular weight of 838.95 g/mol, XLogP of 7.83, 19 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)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide is sourced from PubChem (CID 101062276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).