4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate

C53H63Br3N12O6S2 — CID 158712857

About 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate

4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate (PubChem CID 158712857) has the molecular formula C53H63Br3N12O6S2 and a molecular weight of 1268.01 g/mol. Its IUPAC name is 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate.

Molecular Properties

• Compound Name: 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate
• PubChem CID: 158712857
• Molecular Formula: C53H63Br3N12O6S2
• Molecular Weight: 1268.01 g/mol
• Exact Mass: 1264.20
• IUPAC Name: 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate
• SMILES: CCCCC(CC)COC(=O)CCSc1cc2occc2cc1Br.Nc1ncnc2c1nc(Br)n2CCC1CCN(C=O)CC1.Nc1ncnc2c1nc(Sc1cc3occc3cc1Br)n2CCC1CCN(C=O)CC1
• InChI: InChI=1S/C21H21BrN6O2S.C19H25BrO3S.C13H17BrN6O/c22-15-9-14-4-8-30-16(14)10-17(15)31-21-26-18-19(23)24-11-25-20(18)28(21)7-3-13-1-5-27(12-29)6-2-13;1-3-5-6-14(4-2)13-23-19(21)8-10-24-18-12-17-15(7-9-22-17)11-16(18)20;14-13-18-10-11(15)16-7-17-12(10)20(13)6-3-9-1-4-19(8-21)5-2-9/h4,8-13H,1-3,5-7H2,(H2,23,24,25);7,9,11-12,14H,3-6,8,10,13H2,1-2H3;7-9H,1-6H2,(H2,15,16,17)
• InChIKey: IIYHFRFPCLFBQS-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 232.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.01
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate?

The IUPAC name of 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate (CID 158712857) is 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate.

What is the SMILES notation for 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate?

The canonical SMILES for 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1cc2occc2cc1Br.Nc1ncnc2c1nc(Br)n2CCC1CCN(C=O)CC1.Nc1ncnc2c1nc(Sc1cc3occc3cc1Br)n2CCC1CCN(C=O)CC1.

What is the InChIKey of 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate?

The InChIKey is IIYHFRFPCLFBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2S.C19H25BrO3S.C13H17BrN6O/c22-15-9-14-4-8-30-16(14)10-17(15)31-21-26-18-19(23)24-11-25-20(18)28(21)7-3-13-1-5-27(12-29)6-2-13;1-3-5-6-14(4-2)13-23-19(21)8-10-24-18-12-17-15(7-9-22-17)11-16(18)20;14-13-18-10-11(15)16-7-17-12(10)20(13)6-3-9-1-4-19(8-21)5-2-9/h4,8-13H,1-3,5-7H2,(H2,23,24,25);7,9,11-12,14H,3-6,8,10,13H2,1-2H3;7-9H,1-6H2,(H2,15,16,17).

What are the key properties of 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate?

4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate has a molecular weight of 1268.01 g/mol, XLogP of 12.19, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-amino-8-[(5-bromo-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde;4-[2-(6-amino-8-bromopurin-9-yl)ethyl]piperidine-1-carbaldehyde;2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 158712857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).