N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C42H45N7O8 — CID 54101084

About N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 54101084) has the molecular formula C42H45N7O8 and a molecular weight of 775.86 g/mol. Its IUPAC name is N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 54101084
• Molecular Formula: C42H45N7O8
• Molecular Weight: 775.86 g/mol
• Exact Mass: 775.33
• IUPAC Name: N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: CCCCCCCCCCN(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C42H45N7O8/c1-2-3-4-5-6-7-8-17-24-47(49-40(54)30-22-15-16-23-31(30)41(49)55)57-35-34(51)32(25-50)56-42(35)46-27-45-33-36(46)43-26-44-37(33)48(38(52)28-18-11-9-12-19-28)39(53)29-20-13-10-14-21-29/h9-16,18-23,26-27,32,34-35,42,50-51H,2-8,17,24-25H2,1H3/t32-,34-,35-,42-/m1/s1
• InChIKey: NANYCBFUIILFIJ-PEZLTJNVSA-N
• XLogP: 5.52
• TPSA: 180.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.86
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 54101084) is N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is CCCCCCCCCCN(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is NANYCBFUIILFIJ-PEZLTJNVSA-N. The full InChI is InChI=1S/C42H45N7O8/c1-2-3-4-5-6-7-8-17-24-47(49-40(54)30-22-15-16-23-31(30)41(49)55)57-35-34(51)32(25-50)56-42(35)46-27-45-33-36(46)43-26-44-37(33)48(38(52)28-18-11-9-12-19-28)39(53)29-20-13-10-14-21-29/h9-16,18-23,26-27,32,34-35,42,50-51H,2-8,17,24-25H2,1H3/t32-,34-,35-,42-/m1/s1.

What are the key properties of N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 775.86 g/mol, XLogP of 5.52, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 54101084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).