[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate

C34H35F2N8O12PS — CID 139415915

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate (PubChem CID 139415915) has the molecular formula C34H35F2N8O12PS and a molecular weight of 848.73 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate
• PubChem CID: 139415915
• Molecular Formula: C34H35F2N8O12PS
• Molecular Weight: 848.73 g/mol
• Exact Mass: 848.18
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COP(=S)(OCCC#N)O[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
• InChI: InChI=1S/C34H35F2N8O12PS/c1-18(46)8-9-23(48)55-27-21(54-33(24(27)35)44-17-40-26-29(38-16-39-30(26)44)42-31(49)19-6-3-2-4-7-19)15-52-57(58,51-13-5-11-37)56-28-20(14-45)53-32(25(28)36)43-12-10-22(47)41-34(43)50/h2-4,6-7,10,12,16-17,20-21,24-25,27-28,32-33,45H,5,8-9,13-15H2,1H3,(H,41,47,50)(H,38,39,42,49)/t20-,21-,24-,25-,27-,28-,32-,33-,57?/m1/s1
• InChIKey: BQRNIANAGKKICW-QLAWTBSISA-N
• XLogP: 1.93
• TPSA: 261.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.73
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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 [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate (CID 139415915) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COP(=S)(OCCC#N)O[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate?

The InChIKey is BQRNIANAGKKICW-QLAWTBSISA-N. The full InChI is InChI=1S/C34H35F2N8O12PS/c1-18(46)8-9-23(48)55-27-21(54-33(24(27)35)44-17-40-26-29(38-16-39-30(26)44)42-31(49)19-6-3-2-4-7-19)15-52-57(58,51-13-5-11-37)56-28-20(14-45)53-32(25(28)36)43-12-10-22(47)41-34(43)50/h2-4,6-7,10,12,16-17,20-21,24-25,27-28,32-33,45H,5,8-9,13-15H2,1H3,(H,41,47,50)(H,38,39,42,49)/t20-,21-,24-,25-,27-,28-,32-,33-,57?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate?

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate has a molecular weight of 848.73 g/mol, XLogP of 1.93, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 139415915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).