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

C23H34FN5O14P2S — CID 163682360

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

[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate (PubChem CID 163682360) has the molecular formula C23H34FN5O14P2S and a molecular weight of 717.56 g/mol. Its IUPAC name is [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate
• PubChem CID: 163682360
• Molecular Formula: C23H34FN5O14P2S
• Molecular Weight: 717.56 g/mol
• Exact Mass: 717.13
• IUPAC Name: [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate
• SMILES: CC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)C(OC(C)=O)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C23H34FN5O14P2S/c1-9-10(2)19(39-12(4)31)23(41-18(9)13(24)5-37-11(3)30)42-44(34,35)43-45(36,46)38-6-14-16(32)17(33)22(40-14)29-8-28-15-20(25)26-7-27-21(15)29/h7-10,13-14,16-19,22-23,32-33H,5-6H2,1-4H3,(H,34,35)(H,36,46)(H2,25,26,27)/t9-,10-,13-,14+,16-,17?,18?,19?,22+,23-,45?/m0/s1
• InChIKey: JLXDNOULSVLAKC-CLWKMQGGSA-N
• XLogP: 0.22
• TPSA: 266.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.56
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate (CID 163682360) is [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate.

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

The canonical SMILES for [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate is CC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)C(OC(C)=O)[C@@H](C)[C@@H]1C.

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

The InChIKey is JLXDNOULSVLAKC-CLWKMQGGSA-N. The full InChI is InChI=1S/C23H34FN5O14P2S/c1-9-10(2)19(39-12(4)31)23(41-18(9)13(24)5-37-11(3)30)42-44(34,35)43-45(36,46)38-6-14-16(32)17(33)22(40-14)29-8-28-15-20(25)26-7-27-21(15)29/h7-10,13-14,16-19,22-23,32-33H,5-6H2,1-4H3,(H,34,35)(H,36,46)(H2,25,26,27)/t9-,10-,13-,14+,16-,17?,18?,19?,22+,23-,45?/m0/s1.

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

[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate has a molecular weight of 717.56 g/mol, XLogP of 0.22, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate is sourced from PubChem (CID 163682360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).