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

C40H43F3N6O9 — CID 135480468

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

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 135480468) has the molecular formula C40H43F3N6O9 and a molecular weight of 808.81 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 135480468
• Molecular Formula: C40H43F3N6O9
• Molecular Weight: 808.81 g/mol
• Exact Mass: 808.30
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OCCCNC(=O)C(F)(F)F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H43F3N6O9/c1-23(2)34(51)47-38-46-33-30(35(52)48-38)45-22-49(33)36-32(56-20-8-19-44-37(53)40(41,42)43)31(50)29(58-36)21-57-39(24-9-6-5-7-10-24,25-11-15-27(54-3)16-12-25)26-13-17-28(55-4)18-14-26/h5-7,9-18,22-23,29,31-32,36,50H,8,19-21H2,1-4H3,(H,44,53)(H2,46,47,48,51,52)/t29-,31-,32-,36-/m1/s1
• InChIKey: IAEYMTPKSZRNNI-BEGXHNNXSA-N
• XLogP: 4.45
• TPSA: 188.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.81
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 135480468) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

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

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

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

The InChIKey is IAEYMTPKSZRNNI-BEGXHNNXSA-N. The full InChI is InChI=1S/C40H43F3N6O9/c1-23(2)34(51)47-38-46-33-30(35(52)48-38)45-22-49(33)36-32(56-20-8-19-44-37(53)40(41,42)43)31(50)29(58-36)21-57-39(24-9-6-5-7-10-24,25-11-15-27(54-3)16-12-25)26-13-17-28(55-4)18-14-26/h5-7,9-18,22-23,29,31-32,36,50H,8,19-21H2,1-4H3,(H,44,53)(H2,46,47,48,51,52)/t29-,31-,32-,36-/m1/s1.

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

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 808.81 g/mol, XLogP of 4.45, 16 rotatable bonds, 4 hydrogen bond donors, and 12 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-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 135480468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).