3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C31H47N6O5PSi — CID 88980631

About 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 88980631) has the molecular formula C31H47N6O5PSi and a molecular weight of 643.82 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 88980631
• Molecular Formula: C31H47N6O5PSi
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.32
• IUPAC Name: 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: [2H]C[C@H]1O[C@@H](n2cnc3c(OCC[Si](C)(C)C)ncnc32)[C@H](OCc2ccccc2)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C31H47N6O5PSi/c1-22(2)37(23(3)4)43(40-16-12-15-32)42-27-24(5)41-31(28(27)39-19-25-13-10-9-11-14-25)36-21-35-26-29(36)33-20-34-30(26)38-17-18-44(6,7)8/h9-11,13-14,20-24,27-28,31H,12,16-19H2,1-8H3/t24-,27-,28-,31-,43?/m1/s1/i5D
• InChIKey: SFOGAWYLBBEBKC-NMUOPRIUSA-N
• XLogP: 6.71
• TPSA: 116.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 88980631) is 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is [2H]C[C@H]1O[C@@H](n2cnc3c(OCC[Si](C)(C)C)ncnc32)[C@H](OCc2ccccc2)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is SFOGAWYLBBEBKC-NMUOPRIUSA-N. The full InChI is InChI=1S/C31H47N6O5PSi/c1-22(2)37(23(3)4)43(40-16-12-15-32)42-27-24(5)41-31(28(27)39-19-25-13-10-9-11-14-25)36-21-35-26-29(36)33-20-34-30(26)38-17-18-44(6,7)8/h9-11,13-14,20-24,27-28,31H,12,16-19H2,1-8H3/t24-,27-,28-,31-,43?/m1/s1/i5D.

What are the key properties of 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 643.82 g/mol, XLogP of 6.71, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 88980631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).