2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium

C45H65N7O9PSi+ — CID 160660563

About 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium

2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium (PubChem CID 160660563) has the molecular formula C45H65N7O9PSi+ and a molecular weight of 907.11 g/mol. Its IUPAC name is 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium
• PubChem CID: 160660563
• Molecular Formula: C45H65N7O9PSi+
• Molecular Weight: 907.11 g/mol
• Exact Mass: 906.43
• IUPAC Name: 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC1[C@@H](COCC[N+](C)(C)CCN2C(=O)c3ccccc3C2=O)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C45H64N7O9PSi/c1-31(2)51(32(3)4)62(58-28-17-23-46)60-38-36(30-57-29-27-52(8,9)26-25-49-41(54)34-20-15-16-21-35(34)42(49)55)59-43(39(38)61-63(10,11)45(5,6)7)50-24-22-37(48-44(50)56)47-40(53)33-18-13-12-14-19-33/h12-16,18-22,24,31-32,36,38-39,43H,17,25-30H2,1-11H3/p+1/t36-,38?,39+,43-,62?/m1/s1
• InChIKey: LIAWQWDVAZRPHC-ARRDHORWSA-O
• XLogP: 6.83
• TPSA: 174.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.11
LogP ≤ 5	6.83
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?

The IUPAC name of 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium (CID 160660563) is 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium.

What is the SMILES notation for 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?

The canonical SMILES for 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium is CC(C)N(C(C)C)P(OCCC#N)OC1[C@@H](COCC[N+](C)(C)CCN2C(=O)c3ccccc3C2=O)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?

The InChIKey is LIAWQWDVAZRPHC-ARRDHORWSA-O. The full InChI is InChI=1S/C45H64N7O9PSi/c1-31(2)51(32(3)4)62(58-28-17-23-46)60-38-36(30-57-29-27-52(8,9)26-25-49-41(54)34-20-15-16-21-35(34)42(49)55)59-43(39(38)61-63(10,11)45(5,6)7)50-24-22-37(48-44(50)56)47-40(53)33-18-13-12-14-19-33/h12-16,18-22,24,31-32,36,38-39,43H,17,25-30H2,1-11H3/p+1/t36-,38?,39+,43-,62?/m1/s1.

What are the key properties of 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?

2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium has a molecular weight of 907.11 g/mol, XLogP of 6.83, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 160660563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).