[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate

C37H51N5O6 — CID 167705986

About [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate

[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate (PubChem CID 167705986) has the molecular formula C37H51N5O6 and a molecular weight of 661.84 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
• PubChem CID: 167705986
• Molecular Formula: C37H51N5O6
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.38
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
• SMILES: C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(C)nc32)C[C@@H]1OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H51N5O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-32(44)46-24-28-20-18-19-21-29(28)36(45)47-30-23-31(48-37(30,5-2)25-43)42-26-39-33-34(38)40-27(3)41-35(33)42/h2,18-21,26,30-31,43H,4,6-17,22-25H2,1,3H3,(H2,38,40,41)/t30-,31+,37+/m0/s1
• InChIKey: SSQCHCCRRXMYDT-VJZHPIFNSA-N
• XLogP: 6.75
• TPSA: 151.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate (CID 167705986) is [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate is C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(C)nc32)C[C@@H]1OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate?

The InChIKey is SSQCHCCRRXMYDT-VJZHPIFNSA-N. The full InChI is InChI=1S/C37H51N5O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-32(44)46-24-28-20-18-19-21-29(28)36(45)47-30-23-31(48-37(30,5-2)25-43)42-26-39-33-34(38)40-27(3)41-35(33)42/h2,18-21,26,30-31,43H,4,6-17,22-25H2,1,3H3,(H2,38,40,41)/t30-,31+,37+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate?

[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate has a molecular weight of 661.84 g/mol, XLogP of 6.75, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate is sourced from PubChem (CID 167705986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).