N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide

C27H36N7O4P — CID 58312284

About N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 58312284) has the molecular formula C27H36N7O4P and a molecular weight of 553.60 g/mol. Its IUPAC name is N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 58312284
• Molecular Formula: C27H36N7O4P
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.26
• IUPAC Name: N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
• SMILES: [C-]#[N+]CCOP(OC1CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1CC)N(C(C)C)C(C)C
• InChI: InChI=1S/C27H36N7O4P/c1-7-21-22(38-39(36-14-13-28-6)34(18(2)3)19(4)5)15-23(37-21)33-17-31-24-25(29-16-30-26(24)33)32-27(35)20-11-9-8-10-12-20/h8-12,16-19,21-23H,7,13-15H2,1-5H3,(H,29,30,32,35)
• InChIKey: OJOGXFWIBNHVCB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 107.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide (CID 58312284) is N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide is [C-]#[N+]CCOP(OC1CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1CC)N(C(C)C)C(C)C.

What is the InChIKey of N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is OJOGXFWIBNHVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N7O4P/c1-7-21-22(38-39(36-14-13-28-6)34(18(2)3)19(4)5)15-23(37-21)33-17-31-24-25(29-16-30-26(24)33)32-27(35)20-11-9-8-10-12-20/h8-12,16-19,21-23H,7,13-15H2,1-5H3,(H,29,30,32,35).

What are the key properties of N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide?

N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 553.60 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 58312284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).