N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide

C42H50N7O7P — CID 101065540

About N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide

N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide (PubChem CID 101065540) has the molecular formula C42H50N7O7P and a molecular weight of 795.88 g/mol. Its IUPAC name is N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide
• PubChem CID: 101065540
• Molecular Formula: C42H50N7O7P
• Molecular Weight: 795.88 g/mol
• Exact Mass: 795.35
• IUPAC Name: N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4nc(NC(C)=O)ncc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H50N7O7P/c1-28(2)49(29(3)4)57(54-23-11-22-43)56-37-24-39(48-27-45-40-36(48)25-44-41(47-40)46-30(5)50)55-38(37)26-53-42(31-12-9-8-10-13-31,32-14-18-34(51-6)19-15-32)33-16-20-35(52-7)21-17-33/h8-10,12-21,25,27-29,37-39H,11,23-24,26H2,1-7H3,(H,44,46,47,50)/t37-,38+,39+,57?/m0/s1
• InChIKey: GYOUCSDQVODSRT-FYJGSNHZSA-N
• XLogP: 7.76
• TPSA: 155.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.88
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide?

The IUPAC name of N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide (CID 101065540) is N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide.

What is the SMILES notation for N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide?

The canonical SMILES for N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4nc(NC(C)=O)ncc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide?

The InChIKey is GYOUCSDQVODSRT-FYJGSNHZSA-N. The full InChI is InChI=1S/C42H50N7O7P/c1-28(2)49(29(3)4)57(54-23-11-22-43)56-37-24-39(48-27-45-40-36(48)25-44-41(47-40)46-30(5)50)55-38(37)26-53-42(31-12-9-8-10-13-31,32-14-18-34(51-6)19-15-32)33-16-20-35(52-7)21-17-33/h8-10,12-21,25,27-29,37-39H,11,23-24,26H2,1-7H3,(H,44,46,47,50)/t37-,38+,39+,57?/m0/s1.

What are the key properties of N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide?

N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide has a molecular weight of 795.88 g/mol, XLogP of 7.76, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide is sourced from PubChem (CID 101065540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).