2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide

C17H18FIN6O2S — CID 70855683

About 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide

2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide (PubChem CID 70855683) has the molecular formula C17H18FIN6O2S and a molecular weight of 516.34 g/mol. Its IUPAC name is 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide
• PubChem CID: 70855683
• Molecular Formula: C17H18FIN6O2S
• Molecular Weight: 516.34 g/mol
• Exact Mass: 516.02
• IUPAC Name: 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide
• SMILES: Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)CCC3)n2CCS(N)(=O)=O
• InChI: InChI=1S/C17H18FIN6O2S/c18-17-23-15(20)14-16(24-17)25(4-5-28(21,26)27)13(22-14)8-11-6-9-2-1-3-10(9)7-12(11)19/h6-7H,1-5,8H2,(H2,20,23,24)(H2,21,26,27)
• InChIKey: WWQIVYDYDDPBDZ-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 129.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.34
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide?

The IUPAC name of 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide (CID 70855683) is 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide.

What is the SMILES notation for 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide?

The canonical SMILES for 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)CCC3)n2CCS(N)(=O)=O.

What is the InChIKey of 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide?

The InChIKey is WWQIVYDYDDPBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FIN6O2S/c18-17-23-15(20)14-16(24-17)25(4-5-28(21,26)27)13(22-14)8-11-6-9-2-1-3-10(9)7-12(11)19/h6-7H,1-5,8H2,(H2,20,23,24)(H2,21,26,27).

What are the key properties of 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide?

2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide has a molecular weight of 516.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide is sourced from PubChem (CID 70855683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).