3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C45H61N4O9PSi — CID 169493923

About 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 169493923) has the molecular formula C45H61N4O9PSi and a molecular weight of 864.05 g/mol. Its IUPAC name is 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 169493923
• Molecular Formula: C45H61N4O9PSi
• Molecular Weight: 864.05 g/mol
• Exact Mass: 863.41
• IUPAC Name: 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: [2H]c1[13cH]n([13C@@H]2O[C@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C45H61N4O9PSi/c1-31(2)49(32(3)4)59(55-29-15-27-46)57-40-38(56-42(48-28-26-39(50)47-43(48)51)41(40)58-60(10,11)44(5,6)7)30-54-45(33-16-13-12-14-17-33,34-18-22-36(52-8)23-19-34)35-20-24-37(53-9)25-21-35/h12-14,16-26,28,31-32,38,40-42H,15,29-30H2,1-11H3,(H,47,50,51)/t38-,40?,41+,42-,59?/m1/s1/i26D,28+1,42+1
• InChIKey: SKNLXHRBXYGJOC-AQVIIGMWSA-N
• XLogP: 8.51
• TPSA: 146.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.05
LogP ≤ 5	8.51
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': 'heavy_metal', '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,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 169493923) is 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is [2H]c1[13cH]n([13C@@H]2O[C@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O.

What is the InChIKey of 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is SKNLXHRBXYGJOC-AQVIIGMWSA-N. The full InChI is InChI=1S/C45H61N4O9PSi/c1-31(2)49(32(3)4)59(55-29-15-27-46)57-40-38(56-42(48-28-26-39(50)47-43(48)51)41(40)58-60(10,11)44(5,6)7)30-54-45(33-16-13-12-14-17-33,34-18-22-36(52-8)23-19-34)35-20-24-37(53-9)25-21-35/h12-14,16-26,28,31-32,38,40-42H,15,29-30H2,1-11H3,(H,47,50,51)/t38-,40?,41+,42-,59?/m1/s1/i26D,28+1,42+1.

What are the key properties of 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 864.05 g/mol, XLogP of 8.51, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(5-deuterio-2,4-dioxo(613C)pyrimidin-1-yl)(513C)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 169493923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).