[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate

C27H36FN5O19P2S — CID 153285925

About [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate (PubChem CID 153285925) has the molecular formula C27H36FN5O19P2S and a molecular weight of 847.61 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
• PubChem CID: 153285925
• Molecular Formula: C27H36FN5O19P2S
• Molecular Weight: 847.61 g/mol
• Exact Mass: 847.12
• IUPAC Name: [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
• SMILES: CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H36FN5O19P2S/c1-10(34)43-6-16(45-11(2)35)20-21(46-12(3)36)22(47-13(4)37)23(48-14(5)38)27(50-20)51-53(40,41)52-54(42,55)44-7-15-17(28)19(39)26(49-15)33-9-32-18-24(29)30-8-31-25(18)33/h8-9,15-17,19-23,26-27,39H,6-7H2,1-5H3,(H,40,41)(H,42,55)(H2,29,30,31)/t15-,16-,17-,19-,20-,21-,22+,23+,26-,27+,54?/m1/s1
• InChIKey: CBWNIVVKKGGKNM-PMXWTOJCSA-N
• XLogP: -0.61
• TPSA: 325.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.61
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

The IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate (CID 153285925) is [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate.

What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

The canonical SMILES for [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

The InChIKey is CBWNIVVKKGGKNM-PMXWTOJCSA-N. The full InChI is InChI=1S/C27H36FN5O19P2S/c1-10(34)43-6-16(45-11(2)35)20-21(46-12(3)36)22(47-13(4)37)23(48-14(5)38)27(50-20)51-53(40,41)52-54(42,55)44-7-15-17(28)19(39)26(49-15)33-9-32-18-24(29)30-8-31-25(18)33/h8-9,15-17,19-23,26-27,39H,6-7H2,1-5H3,(H,40,41)(H,42,55)(H2,29,30,31)/t15-,16-,17-,19-,20-,21-,22+,23+,26-,27+,54?/m1/s1.

What are the key properties of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate has a molecular weight of 847.61 g/mol, XLogP of -0.61, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate is sourced from PubChem (CID 153285925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).