[(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate

C25H34FN5O18P2S — CID 174011566

About [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate

[(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate (PubChem CID 174011566) has the molecular formula C25H34FN5O18P2S and a molecular weight of 805.58 g/mol. Its IUPAC name is [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
• PubChem CID: 174011566
• Molecular Formula: C25H34FN5O18P2S
• Molecular Weight: 805.58 g/mol
• Exact Mass: 805.11
• IUPAC Name: [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
• SMILES: CC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3ncc4c(N)ncnc43)C(O)C2O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H34FN5O18P2S/c1-9(32)41-6-14(26)18-19(43-10(2)33)20(44-11(3)34)21(45-12(4)35)25(47-18)48-50(38,39)49-51(40,52)42-7-15-16(36)17(37)24(46-15)31-23-13(5-30-31)22(27)28-8-29-23/h5,8,14-21,24-25,36-37H,6-7H2,1-4H3,(H,38,39)(H,40,52)(H2,27,28,29)/t14-,15+,16?,17?,18?,19+,20?,21?,24+,25-,51?/m0/s1
• InChIKey: KYNHJJBNLSULJM-OVBCJNJVSA-N
• XLogP: -1.18
• TPSA: 318.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.58
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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 [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

The IUPAC name of [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate (CID 174011566) is [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate.

What is the SMILES notation for [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

The canonical SMILES for [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate is CC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3ncc4c(N)ncnc43)C(O)C2O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

The InChIKey is KYNHJJBNLSULJM-OVBCJNJVSA-N. The full InChI is InChI=1S/C25H34FN5O18P2S/c1-9(32)41-6-14(26)18-19(43-10(2)33)20(44-11(3)34)21(45-12(4)35)25(47-18)48-50(38,39)49-51(40,52)42-7-15-16(36)17(37)24(46-15)31-23-13(5-30-31)22(27)28-8-29-23/h5,8,14-21,24-25,36-37H,6-7H2,1-4H3,(H,38,39)(H,40,52)(H2,27,28,29)/t14-,15+,16?,17?,18?,19+,20?,21?,24+,25-,51?/m0/s1.

What are the key properties of [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

[(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate has a molecular weight of 805.58 g/mol, XLogP of -1.18, 14 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate is sourced from PubChem (CID 174011566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).