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-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide

C47H57N8O9P — CID 101363370

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-cyanoethoxy)ethoxy]oxolan-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-[1-(2-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide (PubChem CID 101363370) has the molecular formula C47H57N8O9P and a molecular weight of 908.99 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-cyanoethoxy)ethoxy]oxolan-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-[1-(2-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide
• PubChem CID: 101363370
• Molecular Formula: C47H57N8O9P
• Molecular Weight: 908.99 g/mol
• Exact Mass: 908.40
• 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-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)[C@H](OC(C)OCCC#N)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H57N8O9P/c1-31(2)55(32(3)4)65(61-27-13-25-49)64-42-40(63-46(43(42)62-34(6)59-26-12-24-48)54-30-52-41-44(53-33(5)56)50-29-51-45(41)54)28-60-47(35-14-10-9-11-15-35,36-16-20-38(57-7)21-17-36)37-18-22-39(58-8)23-19-37/h9-11,14-23,29-32,34,40,42-43,46H,12-13,26-28H2,1-8H3,(H,50,51,53,56)/t34?,40-,42-,43-,46-,65?/m1/s1
• InChIKey: VOWWJMVWAJXDAH-FIUZTEFNSA-N
• XLogP: 8.03
• TPSA: 197.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.99
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-cyanoethoxy)ethoxy]oxolan-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-[1-(2-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide (CID 101363370) 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-cyanoethoxy)ethoxy]oxolan-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-[1-(2-cyanoethoxy)ethoxy]oxolan-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-[1-(2-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)[C@H](OC(C)OCCC#N)[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-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide?

The InChIKey is VOWWJMVWAJXDAH-FIUZTEFNSA-N. The full InChI is InChI=1S/C47H57N8O9P/c1-31(2)55(32(3)4)65(61-27-13-25-49)64-42-40(63-46(43(42)62-34(6)59-26-12-24-48)54-30-52-41-44(53-33(5)56)50-29-51-45(41)54)28-60-47(35-14-10-9-11-15-35,36-16-20-38(57-7)21-17-36)37-18-22-39(58-8)23-19-37/h9-11,14-23,29-32,34,40,42-43,46H,12-13,26-28H2,1-8H3,(H,50,51,53,56)/t34?,40-,42-,43-,46-,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-[1-(2-cyanoethoxy)ethoxy]oxolan-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-[1-(2-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide has a molecular weight of 908.99 g/mol, XLogP of 8.03, 23 rotatable bonds, 1 hydrogen bond donors, and 16 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-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 101363370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).