3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide

C17H18FIN6O4S — CID 90072716

About 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide

3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide (PubChem CID 90072716) has the molecular formula C17H18FIN6O4S and a molecular weight of 548.34 g/mol. Its IUPAC name is 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide
• PubChem CID: 90072716
• Molecular Formula: C17H18FIN6O4S
• Molecular Weight: 548.34 g/mol
• Exact Mass: 548.01
• IUPAC Name: 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide
• SMILES: CNS(=O)(=O)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C17H18FIN6O4S/c1-21-30(26,27)4-2-3-25-13(22-14-15(20)23-17(18)24-16(14)25)6-9-5-11-12(7-10(9)19)29-8-28-11/h5,7,21H,2-4,6,8H2,1H3,(H2,20,23,24)
• InChIKey: FTUNEIARRJTKPA-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.34
LogP ≤ 5	1.41
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 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide?

The IUPAC name of 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide (CID 90072716) is 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide.

What is the SMILES notation for 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide?

The canonical SMILES for 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide is CNS(=O)(=O)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.

What is the InChIKey of 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide?

The InChIKey is FTUNEIARRJTKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FIN6O4S/c1-21-30(26,27)4-2-3-25-13(22-14-15(20)23-17(18)24-16(14)25)6-9-5-11-12(7-10(9)19)29-8-28-11/h5,7,21H,2-4,6,8H2,1H3,(H2,20,23,24).

What are the key properties of 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide?

3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide has a molecular weight of 548.34 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 90072716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).