6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide

C20H23BrN6O5S — CID 25070189

About 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide

6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide (PubChem CID 25070189) has the molecular formula C20H23BrN6O5S and a molecular weight of 539.41 g/mol. Its IUPAC name is 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide
• PubChem CID: 25070189
• Molecular Formula: C20H23BrN6O5S
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.06
• IUPAC Name: 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide
• SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCOCCCCCC(=O)NO
• InChI: InChI=1S/C20H23BrN6O5S/c21-12-8-13-14(32-11-31-13)9-15(12)33-20-25-17-18(22)23-10-24-19(17)27(20)5-7-30-6-3-1-2-4-16(28)26-29/h8-10,29H,1-7,11H2,(H,26,28)(H2,22,23,24)
• InChIKey: ZJLHLNDVMNYNIX-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide?

The IUPAC name of 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide (CID 25070189) is 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide.

What is the SMILES notation for 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide?

The canonical SMILES for 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide is Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCOCCCCCC(=O)NO.

What is the InChIKey of 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide?

The InChIKey is ZJLHLNDVMNYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O5S/c21-12-8-13-14(32-11-31-13)9-15(12)33-20-25-17-18(22)23-10-24-19(17)27(20)5-7-30-6-3-1-2-4-16(28)26-29/h8-10,29H,1-7,11H2,(H,26,28)(H2,22,23,24).

What are the key properties of 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide?

6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide has a molecular weight of 539.41 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide is sourced from PubChem (CID 25070189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).