[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium

C32H32F2N9O11P2+ — CID 164736292

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 164736292) has the molecular formula C32H32F2N9O11P2+ and a molecular weight of 818.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 164736292
• Molecular Formula: C32H32F2N9O11P2+
• Molecular Weight: 818.60 g/mol
• Exact Mass: 818.17
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: Cc1cccc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O[P+](=O)O)[C@H]1F
• InChI: InChI=1S/C32H31F2N9O11P2/c1-17-7-5-10-19-24(17)40-41-43(19)32-23(34)27(20(13-44)51-32)54-56(48,49-12-6-11-35)50-14-21-26(53-55(46)47)22(33)31(52-21)42-16-38-25-28(36-15-37-29(25)42)39-30(45)18-8-3-2-4-9-18/h2-5,7-10,15-16,20-23,26-27,31-32,44H,6,12-14H2,1H3,(H-,36,37,39,45,46,47)/p+1/t20-,21-,22-,23-,26-,27-,31-,32-,56?/m1/s1
• InChIKey: ZRKXNGSFJIPPNB-TULVNNHISA-O
• XLogP: 3.77
• TPSA: 257.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
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 [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 164736292) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium is Cc1cccc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O[P+](=O)O)[C@H]1F.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is ZRKXNGSFJIPPNB-TULVNNHISA-O. The full InChI is InChI=1S/C32H31F2N9O11P2/c1-17-7-5-10-19-24(17)40-41-43(19)32-23(34)27(20(13-44)51-32)54-56(48,49-12-6-11-35)50-14-21-26(53-55(46)47)22(33)31(52-21)42-16-38-25-28(36-15-37-29(25)42)39-30(45)18-8-3-2-4-9-18/h2-5,7-10,15-16,20-23,26-27,31-32,44H,6,12-14H2,1H3,(H-,36,37,39,45,46,47)/p+1/t20-,21-,22-,23-,26-,27-,31-,32-,56?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 818.60 g/mol, XLogP of 3.77, 15 rotatable bonds, 3 hydrogen bond donors, and 18 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)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 164736292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).