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

C27H28BrN6O4S+ — CID 90722540

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

benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 90722540) has the molecular formula C27H28BrN6O4S+ and a molecular weight of 612.53 g/mol. Its IUPAC name is benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 90722540
• Molecular Formula: C27H28BrN6O4S+
• Molecular Weight: 612.53 g/mol
• Exact Mass: 611.11
• IUPAC Name: benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: Nc1nc[n+](CCC2CCCN(C(=O)OCc3ccccc3)C2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
• InChI: InChI=1S/C27H27BrN6O4S/c28-19-11-20-21(38-16-37-20)12-22(19)39-26-31-23-24(29)30-15-34(25(23)32-26)10-8-17-7-4-9-33(13-17)27(35)36-14-18-5-2-1-3-6-18/h1-3,5-6,11-12,15,17H,4,7-10,13-14,16H2,(H2,29,31,32)/p+1
• InChIKey: JFAPGCQPZBODIF-UHFFFAOYSA-O
• XLogP: 4.91
• TPSA: 119.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate (CID 90722540) is benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate is Nc1nc[n+](CCC2CCCN(C(=O)OCc3ccccc3)C2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.

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

The InChIKey is JFAPGCQPZBODIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27BrN6O4S/c28-19-11-20-21(38-16-37-20)12-22(19)39-26-31-23-24(29)30-15-34(25(23)32-26)10-8-17-7-4-9-33(13-17)27(35)36-14-18-5-2-1-3-6-18/h1-3,5-6,11-12,15,17H,4,7-10,13-14,16H2,(H2,29,31,32)/p+1.

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

benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 612.53 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 90722540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).