7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione

C34H43N5O5 — CID 148924465

About 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione

7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione (PubChem CID 148924465) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione
• PubChem CID: 148924465
• Molecular Formula: C34H43N5O5
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.33
• IUPAC Name: 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione
• SMILES: Cc1nc(OC2CC(C)C2)ccc1-c1nc2c(c(=O)n(CCCOC3CCCCO3)c(=O)n2C(C)C)n1Cc1ccccc1
• InChI: InChI=1S/C34H43N5O5/c1-22(2)39-32-30(33(40)37(34(39)41)16-10-18-43-29-13-8-9-17-42-29)38(21-25-11-6-5-7-12-25)31(36-32)27-14-15-28(35-24(27)4)44-26-19-23(3)20-26/h5-7,11-12,14-15,22-23,26,29H,8-10,13,16-21H2,1-4H3
• InChIKey: PKSLTBAOJXQZCH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 102.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?

The IUPAC name of 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione (CID 148924465) is 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?

The canonical SMILES for 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione is Cc1nc(OC2CC(C)C2)ccc1-c1nc2c(c(=O)n(CCCOC3CCCCO3)c(=O)n2C(C)C)n1Cc1ccccc1.

What is the InChIKey of 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?

The InChIKey is PKSLTBAOJXQZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-22(2)39-32-30(33(40)37(34(39)41)16-10-18-43-29-13-8-9-17-42-29)38(21-25-11-6-5-7-12-25)31(36-32)27-14-15-28(35-24(27)4)44-26-19-23(3)20-26/h5-7,11-12,14-15,22-23,26,29H,8-10,13,16-21H2,1-4H3.

What are the key properties of 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?

7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione has a molecular weight of 601.75 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 148924465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).