4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide

C16H15IN6O3S — CID 68653127

About 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide

4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide (PubChem CID 68653127) has the molecular formula C16H15IN6O3S and a molecular weight of 498.31 g/mol. Its IUPAC name is 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide.

Molecular Properties

• Compound Name: 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
• PubChem CID: 68653127
• Molecular Formula: C16H15IN6O3S
• Molecular Weight: 498.31 g/mol
• Exact Mass: 498.00
• IUPAC Name: 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
• SMILES: NC(=O)CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
• InChI: InChI=1S/C16H15IN6O3S/c17-8-4-9-10(26-7-25-9)5-11(8)27-16-22-13-14(19)20-6-21-15(13)23(16)3-1-2-12(18)24/h4-6H,1-3,7H2,(H2,18,24)(H2,19,20,21)
• InChIKey: COLSSQZFYMIQEA-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 131.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.31
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide?

The IUPAC name of 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide (CID 68653127) is 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide.

What is the SMILES notation for 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide?

The canonical SMILES for 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide is NC(=O)CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21.

What is the InChIKey of 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide?

The InChIKey is COLSSQZFYMIQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN6O3S/c17-8-4-9-10(26-7-25-9)5-11(8)27-16-22-13-14(19)20-6-21-15(13)23(16)3-1-2-12(18)24/h4-6H,1-3,7H2,(H2,18,24)(H2,19,20,21).

What are the key properties of 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide?

4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide has a molecular weight of 498.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide is sourced from PubChem (CID 68653127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).