3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile

C40H47N6O8P — CID 137166340

About 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile

3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile (PubChem CID 137166340) has the molecular formula C40H47N6O8P and a molecular weight of 770.82 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
• PubChem CID: 137166340
• Molecular Formula: C40H47N6O8P
• Molecular Weight: 770.82 g/mol
• Exact Mass: 770.32
• IUPAC Name: 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
• SMILES: COc1ccc(C(O[C@H]2C[C@H](n3cnc4c(=O)[nH]cnc43)O[C@@H]2CO[P@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H47N6O8P/c1-27(2)46(28(3)4)55(48,51-22-10-21-41)52-24-35-34(23-36(53-35)45-26-44-37-38(45)42-25-43-39(37)47)54-40(29-11-8-7-9-12-29,30-13-17-32(49-5)18-14-30)31-15-19-33(50-6)20-16-31/h7-9,11-20,25-28,34-36H,10,22-24H2,1-6H3,(H,42,43,47)/t34-,35+,36+,55+/m0/s1
• InChIKey: NWEBHSTVAZOVAY-VMXYUNNDSA-N
• XLogP: 6.98
• TPSA: 163.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.82
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile (CID 137166340) is 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile is COc1ccc(C(O[C@H]2C[C@H](n3cnc4c(=O)[nH]cnc43)O[C@@H]2CO[P@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile?

The InChIKey is NWEBHSTVAZOVAY-VMXYUNNDSA-N. The full InChI is InChI=1S/C40H47N6O8P/c1-27(2)46(28(3)4)55(48,51-22-10-21-41)52-24-35-34(23-36(53-35)45-26-44-37-38(45)42-25-43-39(37)47)54-40(29-11-8-7-9-12-29,30-13-17-32(49-5)18-14-30)31-15-19-33(50-6)20-16-31/h7-9,11-20,25-28,34-36H,10,22-24H2,1-6H3,(H,42,43,47)/t34-,35+,36+,55+/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile?

3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile has a molecular weight of 770.82 g/mol, XLogP of 6.98, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile is sourced from PubChem (CID 137166340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).