N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C36H36F3N5O7 — CID 167279588

About N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 167279588) has the molecular formula C36H36F3N5O7 and a molecular weight of 707.71 g/mol. Its IUPAC name is N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 167279588
• Molecular Formula: C36H36F3N5O7
• Molecular Weight: 707.71 g/mol
• Exact Mass: 707.26
• IUPAC Name: N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](OC(F)(F)F)[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H36F3N5O7/c1-21(2)31(45)42-34-41-30-29(32(46)43-34)40-20-44(30)33-28(51-36(37,38)39)18-27(50-33)19-49-35(22-8-6-5-7-9-22,23-10-14-25(47-3)15-11-23)24-12-16-26(48-4)17-13-24/h5-17,20-21,27-28,33H,18-19H2,1-4H3,(H2,41,42,43,45,46)/t27-,28+,33+/m0/s1
• InChIKey: GUSNOOBLFUHRFL-QSOCVKKASA-N
• XLogP: 5.93
• TPSA: 138.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.71
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 167279588) is N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COc1ccc(C(OC[C@@H]2C[C@@H](OC(F)(F)F)[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is GUSNOOBLFUHRFL-QSOCVKKASA-N. The full InChI is InChI=1S/C36H36F3N5O7/c1-21(2)31(45)42-34-41-30-29(32(46)43-34)40-20-44(30)33-28(51-36(37,38)39)18-27(50-33)19-49-35(22-8-6-5-7-9-22,23-10-14-25(47-3)15-11-23)24-12-16-26(48-4)17-13-24/h5-17,20-21,27-28,33H,18-19H2,1-4H3,(H2,41,42,43,45,46)/t27-,28+,33+/m0/s1.

What are the key properties of N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 707.71 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 167279588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).