N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide

C17H18FIN6O3S — CID 70855729

About N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide

N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide (PubChem CID 70855729) has the molecular formula C17H18FIN6O3S and a molecular weight of 532.34 g/mol. Its IUPAC name is N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide
• PubChem CID: 70855729
• Molecular Formula: C17H18FIN6O3S
• Molecular Weight: 532.34 g/mol
• Exact Mass: 532.02
• IUPAC Name: N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCCn1c(Cc2cc3c(cc2I)CCO3)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C17H18FIN6O3S/c1-29(26,27)21-3-4-25-13(22-14-15(20)23-17(18)24-16(14)25)8-10-7-12-9(2-5-28-12)6-11(10)19/h6-7,21H,2-5,8H2,1H3,(H2,20,23,24)
• InChIKey: UARUENXMRAJZHM-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.34
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide (CID 70855729) is N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCn1c(Cc2cc3c(cc2I)CCO3)nc2c(N)nc(F)nc21.

What is the InChIKey of N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide?

The InChIKey is UARUENXMRAJZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FIN6O3S/c1-29(26,27)21-3-4-25-13(22-14-15(20)23-17(18)24-16(14)25)8-10-7-12-9(2-5-28-12)6-11(10)19/h6-7,21H,2-5,8H2,1H3,(H2,20,23,24).

What are the key properties of N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide?

N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide has a molecular weight of 532.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 70855729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).