3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile

C41H50N7O5P — CID 171320706

About 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile

3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile (PubChem CID 171320706) has the molecular formula C41H50N7O5P and a molecular weight of 751.87 g/mol. Its IUPAC name is 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile
• PubChem CID: 171320706
• Molecular Formula: C41H50N7O5P
• Molecular Weight: 751.87 g/mol
• Exact Mass: 751.36
• IUPAC Name: 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile
• SMILES: CNc1ncnc2c1ncn2C1CC(OP(CCC#N)N(C(C)C)C(C)C)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
• InChI: InChI=1S/C41H50N7O5P/c1-28(2)48(29(3)4)54(23-11-22-42)53-35-24-37(47-27-46-38-39(43-5)44-26-45-40(38)47)52-36(35)25-51-41(30-12-9-8-10-13-30,31-14-18-33(49-6)19-15-31)32-16-20-34(50-7)21-17-32/h8-10,12-21,26-29,35-37H,11,23-25H2,1-7H3,(H,43,44,45)
• InChIKey: LSDFSGTYWIKLOI-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 128.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.87
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile?

The IUPAC name of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile (CID 171320706) is 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile.

What is the SMILES notation for 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile?

The canonical SMILES for 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile is CNc1ncnc2c1ncn2C1CC(OP(CCC#N)N(C(C)C)C(C)C)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1.

What is the InChIKey of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile?

The InChIKey is LSDFSGTYWIKLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N7O5P/c1-28(2)48(29(3)4)54(23-11-22-42)53-35-24-37(47-27-46-38-39(43-5)44-26-45-40(38)47)52-36(35)25-51-41(30-12-9-8-10-13-30,31-14-18-33(49-6)19-15-31)32-16-20-34(50-7)21-17-32/h8-10,12-21,26-29,35-37H,11,23-25H2,1-7H3,(H,43,44,45).

What are the key properties of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile?

3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile has a molecular weight of 751.87 g/mol, XLogP of 7.91, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile is sourced from PubChem (CID 171320706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).