[(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] nonanoate

C30H48FN5O14P2S — CID 165031355

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] nonanoate

[(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] nonanoate (PubChem CID 165031355) has the molecular formula C30H48FN5O14P2S and a molecular weight of 815.75 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] nonanoate.

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] nonanoate
• PubChem CID: 165031355
• Molecular Formula: C30H48FN5O14P2S
• Molecular Weight: 815.75 g/mol
• Exact Mass: 815.24
• 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] nonanoate
• SMILES: CCCCCCCCC(=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/C30H48FN5O14P2S/c1-5-6-7-8-9-10-11-21(38)44-12-19(31)25-16(2)17(3)26(46-18(4)37)30(48-25)49-51(41,42)50-52(43,53)45-13-20-23(39)24(40)29(47-20)36-15-35-22-27(32)33-14-34-28(22)36/h14-17,19-20,23-26,29-30,39-40H,5-13H2,1-4H3,(H,41,42)(H,43,53)(H2,32,33,34)/t16-,17-,19-,20+,23-,24?,25?,26?,29+,30-,52?/m0/s1
• InChIKey: OEXWJBPIJJQCPD-ZBYKQCTCSA-N
• XLogP: 2.96
• TPSA: 266.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.75
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] nonanoate?

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] nonanoate (CID 165031355) 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] nonanoate.

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] nonanoate?

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] nonanoate is CCCCCCCCC(=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] nonanoate?

The InChIKey is OEXWJBPIJJQCPD-ZBYKQCTCSA-N. The full InChI is InChI=1S/C30H48FN5O14P2S/c1-5-6-7-8-9-10-11-21(38)44-12-19(31)25-16(2)17(3)26(46-18(4)37)30(48-25)49-51(41,42)50-52(43,53)45-13-20-23(39)24(40)29(47-20)36-15-35-22-27(32)33-14-34-28(22)36/h14-17,19-20,23-26,29-30,39-40H,5-13H2,1-4H3,(H,41,42)(H,43,53)(H2,32,33,34)/t16-,17-,19-,20+,23-,24?,25?,26?,29+,30-,52?/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] nonanoate?

[(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] nonanoate has a molecular weight of 815.75 g/mol, XLogP of 2.96, 19 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] nonanoate is sourced from PubChem (CID 165031355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).