8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine

C20H25IN6O2S — CID 121353238

About 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine

8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine (PubChem CID 121353238) has the molecular formula C20H25IN6O2S and a molecular weight of 540.43 g/mol. Its IUPAC name is 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine.

Molecular Properties

• Compound Name: 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine
• PubChem CID: 121353238
• Molecular Formula: C20H25IN6O2S
• Molecular Weight: 540.43 g/mol
• Exact Mass: 540.08
• IUPAC Name: 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine
• SMILES: CC(C)CCNCCn1c(Sc2cc3c(cc2I)OCCO3)nc2c(N)ncnc21
• InChI: InChI=1S/C20H25IN6O2S/c1-12(2)3-4-23-5-6-27-19-17(18(22)24-11-25-19)26-20(27)30-16-10-15-14(9-13(16)21)28-7-8-29-15/h9-12,23H,3-8H2,1-2H3,(H2,22,24,25)
• InChIKey: UVICJLKTMSUDQM-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine?

The IUPAC name of 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine (CID 121353238) is 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine.

What is the SMILES notation for 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine?

The canonical SMILES for 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine is CC(C)CCNCCn1c(Sc2cc3c(cc2I)OCCO3)nc2c(N)ncnc21.

What is the InChIKey of 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine?

The InChIKey is UVICJLKTMSUDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN6O2S/c1-12(2)3-4-23-5-6-27-19-17(18(22)24-11-25-19)26-20(27)30-16-10-15-14(9-13(16)21)28-7-8-29-15/h9-12,23H,3-8H2,1-2H3,(H2,22,24,25).

What are the key properties of 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine?

8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine has a molecular weight of 540.43 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine is sourced from PubChem (CID 121353238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).