[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate

C34H34F2N11O9PS — CID 165015686

About [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate

[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 165015686) has the molecular formula C34H34F2N11O9PS and a molecular weight of 841.75 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 165015686
• Molecular Formula: C34H34F2N11O9PS
• Molecular Weight: 841.75 g/mol
• Exact Mass: 841.20
• IUPAC Name: [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c2ncn2ncnc32)[C@H](F)[C@@H]1OC(=O)CCC(C)=O
• InChI: InChI=1S/C34H34F2N11O9PS/c1-3-19-27(23(36)34(53-19)45-14-40-24-28(37-12-38-29(24)45)44-32(50)18-7-5-4-6-8-18)56-57(51,58)52-11-20-26(55-21(49)10-9-17(2)48)22(35)33(54-20)46-15-41-25-30(46)42-16-47-31(25)39-13-43-47/h4-8,12-16,19-20,22-23,26-27,33-34H,3,9-11H2,1-2H3,(H,51,58)(H,37,38,44,50)/t19-,20-,22-,23-,26-,27-,33-,34-,57?/m1/s1
• InChIKey: KJPDGQYBKFBBTB-MNKRXHSCSA-N
• XLogP: 3.35
• TPSA: 234.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.75
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate (CID 165015686) is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate is CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c2ncn2ncnc32)[C@H](F)[C@@H]1OC(=O)CCC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate?

The InChIKey is KJPDGQYBKFBBTB-MNKRXHSCSA-N. The full InChI is InChI=1S/C34H34F2N11O9PS/c1-3-19-27(23(36)34(53-19)45-14-40-24-28(37-12-38-29(24)45)44-32(50)18-7-5-4-6-8-18)56-57(51,58)52-11-20-26(55-21(49)10-9-17(2)48)22(35)33(54-20)46-15-41-25-30(46)42-16-47-31(25)39-13-43-47/h4-8,12-16,19-20,22-23,26-27,33-34H,3,9-11H2,1-2H3,(H,51,58)(H,37,38,44,50)/t19-,20-,22-,23-,26-,27-,33-,34-,57?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate?

[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 841.75 g/mol, XLogP of 3.35, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 165015686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).