[2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate

C64H87F2N6O19P3 — CID 158598393

About [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate

[2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate (PubChem CID 158598393) has the molecular formula C64H87F2N6O19P3 and a molecular weight of 1375.34 g/mol. Its IUPAC name is [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate.

Molecular Properties

• Compound Name: [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate
• PubChem CID: 158598393
• Molecular Formula: C64H87F2N6O19P3
• Molecular Weight: 1375.34 g/mol
• Exact Mass: 1374.52
• IUPAC Name: [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate
• SMILES: COCCO[C@@H]1[C@H](C)[C@@H](C(OC(=O)c2ccccc2)C(F)P(C)(C)=O)O[C@H]1n1cc(C)c(=O)n(COCc2ccccc2)c1=O.[C-]#[N+]CCOP(O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C(OC(=O)c1ccccc1)C(F)P(C)(C)=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C32H47FN4O10P2.C32H40FN2O9P/c1-20(2)37(21(3)4)48(44-16-15-34-6)47-25-24(26(28(33)49(8,9)41)46-31(39)23-13-11-10-12-14-23)45-30(27(25)43-18-17-42-7)36-19-22(5)29(38)35-32(36)40;1-21-18-34(32(38)35(29(21)36)20-41-19-23-12-8-6-9-13-23)30-26(42-17-16-40-3)22(2)25(43-30)27(28(33)45(4,5)39)44-31(37)24-14-10-7-11-15-24/h10-14,19-21,24-28,30H,15-18H2,1-5,7-9H3,(H,35,38,40);6-15,18,22,25-28,30H,16-17,19-20H2,1-5H3/t24-,25+,26?,27+,28?,30+,48?;22-,25+,26-,27?,28?,30-/m01/s1
• InChIKey: HVHVTNDVYZMAHC-BICLPGCQSA-N
• XLogP: 8.79
• TPSA: 276.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.34
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate?

The IUPAC name of [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate (CID 158598393) is [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate.

What is the SMILES notation for [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate?

The canonical SMILES for [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate is COCCO[C@@H]1[C@H](C)[C@@H](C(OC(=O)c2ccccc2)C(F)P(C)(C)=O)O[C@H]1n1cc(C)c(=O)n(COCc2ccccc2)c1=O.[C-]#[N+]CCOP(O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C(OC(=O)c1ccccc1)C(F)P(C)(C)=O)N(C(C)C)C(C)C.

What is the InChIKey of [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate?

The InChIKey is HVHVTNDVYZMAHC-BICLPGCQSA-N. The full InChI is InChI=1S/C32H47FN4O10P2.C32H40FN2O9P/c1-20(2)37(21(3)4)48(44-16-15-34-6)47-25-24(26(28(33)49(8,9)41)46-31(39)23-13-11-10-12-14-23)45-30(27(25)43-18-17-42-7)36-19-22(5)29(38)35-32(36)40;1-21-18-34(32(38)35(29(21)36)20-41-19-23-12-8-6-9-13-23)30-26(42-17-16-40-3)22(2)25(43-30)27(28(33)45(4,5)39)44-31(37)24-14-10-7-11-15-24/h10-14,19-21,24-28,30H,15-18H2,1-5,7-9H3,(H,35,38,40);6-15,18,22,25-28,30H,16-17,19-20H2,1-5H3/t24-,25+,26?,27+,28?,30+,48?;22-,25+,26-,27?,28?,30-/m01/s1.

What are the key properties of [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate?

[2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate has a molecular weight of 1375.34 g/mol, XLogP of 8.79, 32 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-dimethylphosphoryl-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroethyl] benzoate;[2-dimethylphosphoryl-2-fluoro-1-[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]ethyl] benzoate is sourced from PubChem (CID 158598393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).