N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C89H88F2N22O14P2S2 — CID 160640054

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 160640054) has the molecular formula C89H88F2N22O14P2S2 and a molecular weight of 1853.90 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 160640054
• Molecular Formula: C89H88F2N22O14P2S2
• Molecular Weight: 1853.90 g/mol
• Exact Mass: 1852.57
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC[C@@H]1[C@@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)C[C@H]1n1cnc2c1ncn1ccnc21.CC[C@@H]1[C@@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C[C@H]1n1cnc2c1ncn1ccnc21
• InChI: InChI=1S/C55H53FN11O8PS.C34H35FN11O6PS/c1-4-42-36(28-43(42)66-33-62-47-50-58-25-26-65(50)32-63-52(47)66)29-73-76(77,72-27-11-24-57)75-48-44(74-54(45(48)56)67-34-61-46-49(59-31-60-51(46)67)64-53(68)35-12-7-5-8-13-35)30-71-55(37-14-9-6-10-15-37,38-16-20-40(69-2)21-17-38)39-18-22-41(70-3)23-19-39;1-2-22-21(13-23(22)45-18-41-27-30-37-10-11-44(30)17-42-32(27)45)15-50-53(54,49-12-6-9-36)52-28-24(14-47)51-34(25(28)35)46-19-40-26-29(38-16-39-31(26)46)43-33(48)20-7-4-3-5-8-20/h5-10,12-23,25-26,31-34,36,42-45,48,54H,4,11,27-30H2,1-3H3,(H,59,60,64,68);3-5,7-8,10-11,16-19,21-25,28,34,47H,2,6,12-15H2,1H3,(H,38,39,43,48)/t36-,42-,43-,44-,45-,48-,54-,76?;21-,22-,23-,24-,25-,28-,34-,53?/m11/s1
• InChIKey: RJBCVYSEXDZXGU-PGPWKOAISA-N
• XLogP: 14.12
• TPSA: 410.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.90
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 160640054) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is CC[C@@H]1[C@@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)C[C@H]1n1cnc2c1ncn1ccnc21.CC[C@@H]1[C@@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C[C@H]1n1cnc2c1ncn1ccnc21.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is RJBCVYSEXDZXGU-PGPWKOAISA-N. The full InChI is InChI=1S/C55H53FN11O8PS.C34H35FN11O6PS/c1-4-42-36(28-43(42)66-33-62-47-50-58-25-26-65(50)32-63-52(47)66)29-73-76(77,72-27-11-24-57)75-48-44(74-54(45(48)56)67-34-61-46-49(59-31-60-51(46)67)64-53(68)35-12-7-5-8-13-35)30-71-55(37-14-9-6-10-15-37,38-16-20-40(69-2)21-17-38)39-18-22-41(70-3)23-19-39;1-2-22-21(13-23(22)45-18-41-27-30-37-10-11-44(30)17-42-32(27)45)15-50-53(54,49-12-6-9-36)52-28-24(14-47)51-34(25(28)35)46-19-40-26-29(38-16-39-31(26)46)43-33(48)20-7-4-3-5-8-20/h5-10,12-23,25-26,31-34,36,42-45,48,54H,4,11,27-30H2,1-3H3,(H,59,60,64,68);3-5,7-8,10-11,16-19,21-25,28,34,47H,2,6,12-15H2,1H3,(H,38,39,43,48)/t36-,42-,43-,44-,45-,48-,54-,76?;21-,22-,23-,24-,25-,28-,34-,53?/m11/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1853.90 g/mol, XLogP of 14.12, 35 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 160640054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).