9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid

C32H46FN5O20P2S — CID 167102653

About 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid

9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid (PubChem CID 167102653) has the molecular formula C32H46FN5O20P2S and a molecular weight of 933.75 g/mol. Its IUPAC name is 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid.

Molecular Properties

• Compound Name: 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid
• PubChem CID: 167102653
• Molecular Formula: C32H46FN5O20P2S
• Molecular Weight: 933.75 g/mol
• Exact Mass: 933.19
• IUPAC Name: 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid
• SMILES: CC(=O)OC1C(OP(=O)(O)OP(O)(=S)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)OC([C@@H](F)COC(=O)CCCCCCCC(=O)O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C32H46FN5O20P2S/c1-15(39)52-26-25(18(33)11-50-21(44)10-8-6-4-5-7-9-20(42)43)56-32(28(54-17(3)41)27(26)53-16(2)40)57-59(47,48)58-60(49,61)51-12-19-23(45)24(46)31(55-19)38-14-37-22-29(34)35-13-36-30(22)38/h13-14,18-19,23-28,31-32,45-46H,4-12H2,1-3H3,(H,42,43)(H,47,48)(H,49,61)(H2,34,35,36)/t18-,19?,23?,24?,25?,26?,27?,28?,31?,32?,60?/m0/s1
• InChIKey: DHJPJPIGNBDZHN-XIMSQESYSA-N
• XLogP: 0.61
• TPSA: 356.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.75
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid?

The IUPAC name of 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid (CID 167102653) is 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid.

What is the SMILES notation for 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid?

The canonical SMILES for 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid is CC(=O)OC1C(OP(=O)(O)OP(O)(=S)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)OC([C@@H](F)COC(=O)CCCCCCCC(=O)O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid?

The InChIKey is DHJPJPIGNBDZHN-XIMSQESYSA-N. The full InChI is InChI=1S/C32H46FN5O20P2S/c1-15(39)52-26-25(18(33)11-50-21(44)10-8-6-4-5-7-9-20(42)43)56-32(28(54-17(3)41)27(26)53-16(2)40)57-59(47,48)58-60(49,61)51-12-19-23(45)24(46)31(55-19)38-14-37-22-29(34)35-13-36-30(22)38/h13-14,18-19,23-28,31-32,45-46H,4-12H2,1-3H3,(H,42,43)(H,47,48)(H,49,61)(H2,34,35,36)/t18-,19?,23?,24?,25?,26?,27?,28?,31?,32?,60?/m0/s1.

What are the key properties of 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid?

9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid has a molecular weight of 933.75 g/mol, XLogP of 0.61, 22 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid is sourced from PubChem (CID 167102653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).