[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone

C24H28BrN6O3S+ — CID 91167911

About [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone

[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone (PubChem CID 91167911) has the molecular formula C24H28BrN6O3S+ and a molecular weight of 560.50 g/mol. Its IUPAC name is [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone.

Molecular Properties

• Compound Name: [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone
• PubChem CID: 91167911
• Molecular Formula: C24H28BrN6O3S+
• Molecular Weight: 560.50 g/mol
• Exact Mass: 559.11
• IUPAC Name: [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone
• SMILES: Nc1nc[n+](CCC2CCN(C(=O)C3CCC3)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
• InChI: InChI=1S/C24H27BrN6O3S/c25-16-10-17-18(34-13-33-17)11-19(16)35-24-28-20-21(26)27-12-31(22(20)29-24)9-6-14-4-7-30(8-5-14)23(32)15-2-1-3-15/h10-12,14-15H,1-9,13H2,(H2,26,28,29)/p+1
• InChIKey: SDAMTGGZJBGDSG-UHFFFAOYSA-O
• XLogP: 3.90
• TPSA: 110.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone?

The IUPAC name of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone (CID 91167911) is [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone.

What is the SMILES notation for [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone?

The canonical SMILES for [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone is Nc1nc[n+](CCC2CCN(C(=O)C3CCC3)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.

What is the InChIKey of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone?

The InChIKey is SDAMTGGZJBGDSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27BrN6O3S/c25-16-10-17-18(34-13-33-17)11-19(16)35-24-28-20-21(26)27-12-31(22(20)29-24)9-6-14-4-7-30(8-5-14)23(32)15-2-1-3-15/h10-12,14-15H,1-9,13H2,(H2,26,28,29)/p+1.

What are the key properties of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone?

[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone has a molecular weight of 560.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 91167911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).