N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C88H120N14O20P2Si2 — CID 91119817

About N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 91119817) has the molecular formula C88H120N14O20P2Si2 and a molecular weight of 1812.13 g/mol. Its IUPAC name is N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 91119817
• Molecular Formula: C88H120N14O20P2Si2
• Molecular Weight: 1812.13 g/mol
• Exact Mass: 1810.78
• IUPAC Name: N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COCCN(C)C(=O)CN1C(=O)c2ccccc2C1=O.[C-]#[N+]CCOP(O[C@H]1C(O[Si](C)(C)C(C)(C)C)[C@@H](COCCN(C)C(=O)CN2C(=O)c3ccccc3C2=O)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O)N(C(C)C)C(C)C
• InChI: InChI=1S/2C44H60N7O10PSi/c1-29(2)51(30(3)4)62(58-25-22-45-8)60-38-37(61-63(10,11)44(5,6)7)34(59-42(38)49-23-21-35(47-43(49)56)46-39(53)31-17-13-12-14-18-31)28-57-26-24-48(9)36(52)27-50-40(54)32-19-15-16-20-33(32)41(50)55;1-29(2)51(30(3)4)62(58-25-16-22-45)60-37-34(28-57-26-24-48(8)36(52)27-50-40(54)32-19-14-15-20-33(32)41(50)55)59-42(38(37)61-63(9,10)44(5,6)7)49-23-21-35(47-43(49)56)46-39(53)31-17-12-11-13-18-31/h12-21,23,29-30,34,37-38,42H,22,24-28H2,1-7,9-11H3,(H,46,47,53,56);11-15,17-21,23,29-30,34,37-38,42H,16,24-28H2,1-10H3,(H,46,47,53,56)/t34-,37?,38+,42-,62?;34-,37?,38-,42-,62?/m11/s1
• InChIKey: KUDSROUVKQIVIF-DWUYVEGCSA-N
• XLogP: 12.44
• TPSA: 370.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1812.13
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 91119817) is N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CC(C)N(C(C)C)P(OCCC#N)OC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COCCN(C)C(=O)CN1C(=O)c2ccccc2C1=O.[C-]#[N+]CCOP(O[C@H]1C(O[Si](C)(C)C(C)(C)C)[C@@H](COCCN(C)C(=O)CN2C(=O)c3ccccc3C2=O)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O)N(C(C)C)C(C)C.

What is the InChIKey of N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is KUDSROUVKQIVIF-DWUYVEGCSA-N. The full InChI is InChI=1S/2C44H60N7O10PSi/c1-29(2)51(30(3)4)62(58-25-22-45-8)60-38-37(61-63(10,11)44(5,6)7)34(59-42(38)49-23-21-35(47-43(49)56)46-39(53)31-17-13-12-14-18-31)28-57-26-24-48(9)36(52)27-50-40(54)32-19-15-16-20-33(32)41(50)55;1-29(2)51(30(3)4)62(58-25-16-22-45)60-37-34(28-57-26-24-48(8)36(52)27-50-40(54)32-19-14-15-20-33(32)41(50)55)59-42(38(37)61-63(9,10)44(5,6)7)49-23-21-35(47-43(49)56)46-39(53)31-17-12-11-13-18-31/h12-21,23,29-30,34,37-38,42H,22,24-28H2,1-7,9-11H3,(H,46,47,53,56);11-15,17-21,23,29-30,34,37-38,42H,16,24-28H2,1-10H3,(H,46,47,53,56)/t34-,37?,38+,42-,62?;34-,37?,38-,42-,62?/m11/s1.

What are the key properties of N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 1812.13 g/mol, XLogP of 12.44, 40 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 91119817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).