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

C20H22BrN6O4S+ — CID 90816268

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

4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 90816268) has the molecular formula C20H22BrN6O4S+ and a molecular weight of 522.41 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]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid
• PubChem CID: 90816268
• Molecular Formula: C20H22BrN6O4S+
• Molecular Weight: 522.41 g/mol
• Exact Mass: 521.06
• IUPAC Name: 4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid
• SMILES: Nc1nc[n+](CCC2CCN(C(=O)O)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
• InChI: InChI=1S/C20H21BrN6O4S/c21-12-7-13-14(31-10-30-13)8-15(12)32-19-24-16-17(22)23-9-27(18(16)25-19)6-3-11-1-4-26(5-2-11)20(28)29/h7-9,11H,1-6,10H2,(H3,22,24,25,28,29)/p+1
• InChIKey: YNDUBMQPSQBGDA-UHFFFAOYSA-O
• XLogP: 3.25
• TPSA: 130.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
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]piperidine-1-carboxylic acid?

The IUPAC name of 4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid (CID 90816268) is 4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid.

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]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid is Nc1nc[n+](CCC2CCN(C(=O)O)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]piperidine-1-carboxylic acid?

The InChIKey is YNDUBMQPSQBGDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21BrN6O4S/c21-12-7-13-14(31-10-30-13)8-15(12)32-19-24-16-17(22)23-9-27(18(16)25-19)6-3-11-1-4-26(5-2-11)20(28)29/h7-9,11H,1-6,10H2,(H3,22,24,25,28,29)/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]piperidine-1-carboxylic acid?

4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 522.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 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]piperidine-1-carboxylic acid is sourced from PubChem (CID 90816268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).