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

C18H18FIN6O4S2 — CID 66562784

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

N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide (PubChem CID 66562784) has the molecular formula C18H18FIN6O4S2 and a molecular weight of 592.42 g/mol. Its IUPAC name is N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide
• PubChem CID: 66562784
• Molecular Formula: C18H18FIN6O4S2
• Molecular Weight: 592.42 g/mol
• Exact Mass: 591.99
• IUPAC Name: N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide
• SMILES: Nc1nc(F)nc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNS(=O)(=O)C1CC1
• InChI: InChI=1S/C18H18FIN6O4S2/c19-17-24-15(21)14-16(25-17)26(5-1-4-22-32(27,28)9-2-3-9)18(23-14)31-13-7-12-11(6-10(13)20)29-8-30-12/h6-7,9,22H,1-5,8H2,(H2,21,24,25)
• InChIKey: RLKAIUWSAOIMGA-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.42
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide?

The IUPAC name of N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide (CID 66562784) is N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide.

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

The canonical SMILES for N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide is Nc1nc(F)nc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNS(=O)(=O)C1CC1.

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

The InChIKey is RLKAIUWSAOIMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FIN6O4S2/c19-17-24-15(21)14-16(25-17)26(5-1-4-22-32(27,28)9-2-3-9)18(23-14)31-13-7-12-11(6-10(13)20)29-8-30-12/h6-7,9,22H,1-5,8H2,(H2,21,24,25).

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

N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide has a molecular weight of 592.42 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide is sourced from PubChem (CID 66562784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).