[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate

C58H63F3N9O9P — CID 102002853

About [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate

[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate (PubChem CID 102002853) has the molecular formula C58H63F3N9O9P and a molecular weight of 1118.16 g/mol. Its IUPAC name is [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate.

Molecular Properties

• Compound Name: [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate
• PubChem CID: 102002853
• Molecular Formula: C58H63F3N9O9P
• Molecular Weight: 1118.16 g/mol
• Exact Mass: 1117.44
• IUPAC Name: [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NCCCNC(=O)C(F)(F)F)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C58H63F3N9O9P/c1-39(2)70(40(3)4)80(76-35-16-32-62)79-48-36-50(77-49(48)37-75-57(41-18-10-7-11-19-41,42-24-28-46(73-5)29-25-42)43-26-30-47(74-6)31-27-43)68-38-65-51-52(68)66-55(64-34-17-33-63-54(71)58(59,60)61)67-53(51)78-56(72)69(44-20-12-8-13-21-44)45-22-14-9-15-23-45/h7-15,18-31,38-40,48-50H,16-17,33-37H2,1-6H3,(H,63,71)(H,64,66,67)/t48-,49+,50+,80?/m0/s1
• InChIKey: UNGLNHGCOIJGIP-CTXRCVJTSA-N
• XLogP: 11.62
• TPSA: 196.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.16
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate?

The IUPAC name of [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate (CID 102002853) is [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate.

What is the SMILES notation for [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate?

The canonical SMILES for [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NCCCNC(=O)C(F)(F)F)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate?

The InChIKey is UNGLNHGCOIJGIP-CTXRCVJTSA-N. The full InChI is InChI=1S/C58H63F3N9O9P/c1-39(2)70(40(3)4)80(76-35-16-32-62)79-48-36-50(77-49(48)37-75-57(41-18-10-7-11-19-41,42-24-28-46(73-5)29-25-42)43-26-30-47(74-6)31-27-43)68-38-65-51-52(68)66-55(64-34-17-33-63-54(71)58(59,60)61)67-53(51)78-56(72)69(44-20-12-8-13-21-44)45-22-14-9-15-23-45/h7-15,18-31,38-40,48-50H,16-17,33-37H2,1-6H3,(H,63,71)(H,64,66,67)/t48-,49+,50+,80?/m0/s1.

What are the key properties of [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate?

[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate has a molecular weight of 1118.16 g/mol, XLogP of 11.62, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 102002853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).