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

C18H18FIN6O4S — CID 90073087

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

N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide (PubChem CID 90073087) has the molecular formula C18H18FIN6O4S and a molecular weight of 560.35 g/mol. Its IUPAC name is N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide
• PubChem CID: 90073087
• Molecular Formula: C18H18FIN6O4S
• Molecular Weight: 560.35 g/mol
• Exact Mass: 560.01
• IUPAC Name: N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide
• SMILES: Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCNS(=O)(=O)C1CC1
• InChI: InChI=1S/C18H18FIN6O4S/c19-18-24-16(21)15-17(25-18)26(4-3-22-31(27,28)10-1-2-10)14(23-15)6-9-5-12-13(7-11(9)20)30-8-29-12/h5,7,10,22H,1-4,6,8H2,(H2,21,24,25)
• InChIKey: XPNZUKJQPWOFNY-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.35
LogP ≤ 5	1.55
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 N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide?

The IUPAC name of N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide (CID 90073087) is N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide.

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

The canonical SMILES for N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCNS(=O)(=O)C1CC1.

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

The InChIKey is XPNZUKJQPWOFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FIN6O4S/c19-18-24-16(21)15-17(25-18)26(4-3-22-31(27,28)10-1-2-10)14(23-15)6-9-5-12-13(7-11(9)20)30-8-29-12/h5,7,10,22H,1-4,6,8H2,(H2,21,24,25).

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

N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide has a molecular weight of 560.35 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 90073087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).