[(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate

C25H34FN5O17P2S — CID 167120867

About [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate

[(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate (PubChem CID 167120867) has the molecular formula C25H34FN5O17P2S and a molecular weight of 789.58 g/mol. Its IUPAC name is [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate
• PubChem CID: 167120867
• Molecular Formula: C25H34FN5O17P2S
• Molecular Weight: 789.58 g/mol
• Exact Mass: 789.11
• IUPAC Name: [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate
• SMILES: C=C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)COC(C)=O)C(OC(C)=O)C(O)C2OC(C)=O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C25H34FN5O17P2S/c1-5-25(37)20(36)14(45-24(25)31-9-30-15-21(27)28-8-29-22(15)31)7-42-50(40,51)48-49(38,39)47-23-19(44-12(4)34)16(35)18(43-11(3)33)17(46-23)13(26)6-41-10(2)32/h5,8-9,13-14,16-20,23-24,35-37H,1,6-7H2,2-4H3,(H,38,39)(H,40,51)(H2,27,28,29)/t13-,14+,16?,17?,18?,19?,20+,23?,24+,25+,50?/m0/s1
• InChIKey: HXFDJNLYJWRSDC-LLQKJQHMSA-N
• XLogP: -1.20
• TPSA: 312.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.58
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate?

The IUPAC name of [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate (CID 167120867) is [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate.

What is the SMILES notation for [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate?

The canonical SMILES for [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate is C=C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)COC(C)=O)C(OC(C)=O)C(O)C2OC(C)=O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate?

The InChIKey is HXFDJNLYJWRSDC-LLQKJQHMSA-N. The full InChI is InChI=1S/C25H34FN5O17P2S/c1-5-25(37)20(36)14(45-24(25)31-9-30-15-21(27)28-8-29-22(15)31)7-42-50(40,51)48-49(38,39)47-23-19(44-12(4)34)16(35)18(43-11(3)33)17(46-23)13(26)6-41-10(2)32/h5,8-9,13-14,16-20,23-24,35-37H,1,6-7H2,2-4H3,(H,38,39)(H,40,51)(H2,27,28,29)/t13-,14+,16?,17?,18?,19?,20+,23?,24+,25+,50?/m0/s1.

What are the key properties of [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate?

[(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate has a molecular weight of 789.58 g/mol, XLogP of -1.20, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate is sourced from PubChem (CID 167120867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).