acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one

C66H67F6N16O17P3S+2 — CID 159143208

About acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one

acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one (PubChem CID 159143208) has the molecular formula C66H67F6N16O17P3S+2 and a molecular weight of 1595.33 g/mol. Its IUPAC name is acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one
• PubChem CID: 159143208
• Molecular Formula: C66H67F6N16O17P3S+2
• Molecular Weight: 1595.33 g/mol
• Exact Mass: 1594.37
• IUPAC Name: acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one
• SMILES: C=CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)O)[C@H]1F.C=CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(C)(=S)O[C@H]2[C@@H](F)[C@H](n3cnc4c(N(CC=C)C(=O)c5ccccc5)ncnc43)O[C@@H]2CO)[C@@H](O[P+](=O)O)[C@H]1F.CC#N.CC(=O)C(F)(F)F
• InChI: InChI=1S/C41H40F2N10O10P2S.C20H19FN5O6P.C3H3F3O.C2H3N/c1-4-16-50(38(55)24-12-8-6-9-13-24)34-30-36(46-20-44-34)52(22-48-30)40-28(42)32(62-64(57)58)27(61-40)19-59-65(3,66)63-33-26(18-54)60-41(29(33)43)53-23-49-31-35(45-21-47-37(31)53)51(17-5-2)39(56)25-14-10-7-11-15-25;1-2-8-25(19(28)12-6-4-3-5-7-12)17-15-18(23-10-22-17)26(11-24-15)20-14(21)16(32-33(29)30)13(9-27)31-20;1-2(7)3(4,5)6;1-2-3/h4-15,20-23,26-29,32-33,40-41,54H,1-2,16-19H2,3H3;2-7,10-11,13-14,16,20,27H,1,8-9H2;1H3;1H3/p+2/t26-,27-,28-,29-,32-,33-,40-,41-,65?;13-,14-,16-,20-;;/m11../s1
• InChIKey: DVJBRLWHCWNBDN-ITZPKUMUSA-P
• XLogP: 8.76
• TPSA: 412.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.33
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one?

The IUPAC name of acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one (CID 159143208) is acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one.

What is the SMILES notation for acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one?

The canonical SMILES for acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one is C=CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)O)[C@H]1F.C=CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(C)(=S)O[C@H]2[C@@H](F)[C@H](n3cnc4c(N(CC=C)C(=O)c5ccccc5)ncnc43)O[C@@H]2CO)[C@@H](O[P+](=O)O)[C@H]1F.CC#N.CC(=O)C(F)(F)F.

What is the InChIKey of acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one?

The InChIKey is DVJBRLWHCWNBDN-ITZPKUMUSA-P. The full InChI is InChI=1S/C41H40F2N10O10P2S.C20H19FN5O6P.C3H3F3O.C2H3N/c1-4-16-50(38(55)24-12-8-6-9-13-24)34-30-36(46-20-44-34)52(22-48-30)40-28(42)32(62-64(57)58)27(61-40)19-59-65(3,66)63-33-26(18-54)60-41(29(33)43)53-23-49-31-35(45-21-47-37(31)53)51(17-5-2)39(56)25-14-10-7-11-15-25;1-2-8-25(19(28)12-6-4-3-5-7-12)17-15-18(23-10-22-17)26(11-24-15)20-14(21)16(32-33(29)30)13(9-27)31-20;1-2(7)3(4,5)6;1-2-3/h4-15,20-23,26-29,32-33,40-41,54H,1-2,16-19H2,3H3;2-7,10-11,13-14,16,20,27H,1,8-9H2;1H3;1H3/p+2/t26-,27-,28-,29-,32-,33-,40-,41-,65?;13-,14-,16-,20-;;/m11../s1.

What are the key properties of acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one?

acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one has a molecular weight of 1595.33 g/mol, XLogP of 8.76, 26 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-2-[[[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-[6-[benzoyl(prop-2-enyl)amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 159143208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).