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

C47H57N8O10P — CID 174090275

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

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide (PubChem CID 174090275) has the molecular formula C47H57N8O10P and a molecular weight of 924.99 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]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-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]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide
• PubChem CID: 174090275
• Molecular Formula: C47H57N8O10P
• Molecular Weight: 924.99 g/mol
• Exact Mass: 924.39
• IUPAC Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)C(OCOCOCCC#N)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H57N8O10P/c1-32(2)55(33(3)4)66(63-26-12-24-49)65-42-40(27-62-47(35-13-9-8-10-14-35,36-15-19-38(57-6)20-16-36)37-17-21-39(58-7)22-18-37)64-46(43(42)61-31-60-30-59-25-11-23-48)54-29-52-41-44(53-34(5)56)50-28-51-45(41)54/h8-10,13-22,28-29,32-33,40,42-43,46H,11-12,25-27,30-31H2,1-7H3,(H,50,51,53,56)/t40-,42+,43?,46-,66?/m1/s1
• InChIKey: QNIXQJSLZRDORB-QDXNQQBYSA-N
• XLogP: 7.62
• TPSA: 206.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.99
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-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]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide (CID 174090275) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-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]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-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]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)C(OCOCOCCC#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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide?

The InChIKey is QNIXQJSLZRDORB-QDXNQQBYSA-N. The full InChI is InChI=1S/C47H57N8O10P/c1-32(2)55(33(3)4)66(63-26-12-24-49)65-42-40(27-62-47(35-13-9-8-10-14-35,36-15-19-38(57-6)20-16-36)37-17-21-39(58-7)22-18-37)64-46(43(42)61-31-60-30-59-25-11-23-48)54-29-52-41-44(53-34(5)56)50-28-51-45(41)54/h8-10,13-22,28-29,32-33,40,42-43,46H,11-12,25-27,30-31H2,1-7H3,(H,50,51,53,56)/t40-,42+,43?,46-,66?/m1/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]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide?

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide has a molecular weight of 924.99 g/mol, XLogP of 7.62, 25 rotatable bonds, 1 hydrogen bond donors, and 17 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]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 174090275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).