[(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate

C26H35FN2O19P2S — CID 167120653

About [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate

[(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate (PubChem CID 167120653) has the molecular formula C26H35FN2O19P2S and a molecular weight of 792.57 g/mol. Its IUPAC name is [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate.

Molecular Properties

• Compound Name: [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate
• PubChem CID: 167120653
• Molecular Formula: C26H35FN2O19P2S
• Molecular Weight: 792.57 g/mol
• Exact Mass: 792.10
• IUPAC Name: [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate
• SMILES: CC(=O)OCC(F)C1C(OC(C)=O)C(O)C2C(OP(=O)(O)OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@](O)(C4CC4)[C@@H]3O)OC21OC(C)=O
• InChI: InChI=1S/C26H35FN2O19P2S/c1-10(30)41-8-14(27)17-20(43-11(2)31)19(34)18-22(46-26(17,18)45-12(3)32)47-49(38,39)48-50(40,51)42-9-15-21(35)25(37,13-4-5-13)23(44-15)29-7-6-16(33)28-24(29)36/h6-7,13-15,17-23,34-35,37H,4-5,8-9H2,1-3H3,(H,38,39)(H,40,51)(H,28,33,36)/t14?,15-,17?,18?,19?,20?,21-,22?,23-,25-,26?,50?/m1/s1
• InChIKey: CTXPFQZUKKWYKA-LTQMMLMFSA-N
• XLogP: -1.64
• TPSA: 298.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.57
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate?

The IUPAC name of [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate (CID 167120653) is [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate.

What is the SMILES notation for [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate?

The canonical SMILES for [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate is CC(=O)OCC(F)C1C(OC(C)=O)C(O)C2C(OP(=O)(O)OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@](O)(C4CC4)[C@@H]3O)OC21OC(C)=O.

What is the InChIKey of [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate?

The InChIKey is CTXPFQZUKKWYKA-LTQMMLMFSA-N. The full InChI is InChI=1S/C26H35FN2O19P2S/c1-10(30)41-8-14(27)17-20(43-11(2)31)19(34)18-22(46-26(17,18)45-12(3)32)47-49(38,39)48-50(40,51)42-9-15-21(35)25(37,13-4-5-13)23(44-15)29-7-6-16(33)28-24(29)36/h6-7,13-15,17-23,34-35,37H,4-5,8-9H2,1-3H3,(H,38,39)(H,40,51)(H,28,33,36)/t14?,15-,17?,18?,19?,20?,21-,22?,23-,25-,26?,50?/m1/s1.

What are the key properties of [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate?

[(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate has a molecular weight of 792.57 g/mol, XLogP of -1.64, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate is sourced from PubChem (CID 167120653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).