4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate

C19H22FIN6O6S — CID 25262863

About 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate

4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate (PubChem CID 25262863) has the molecular formula C19H22FIN6O6S and a molecular weight of 608.39 g/mol. Its IUPAC name is 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate.

Molecular Properties

• Compound Name: 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate
• PubChem CID: 25262863
• Molecular Formula: C19H22FIN6O6S
• Molecular Weight: 608.39 g/mol
• Exact Mass: 608.04
• IUPAC Name: 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate
• SMILES: Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCOCCCCOS(N)(=O)=O
• InChI: InChI=1S/C19H22FIN6O6S/c20-19-25-17(22)16-18(26-19)27(3-6-30-4-1-2-5-33-34(23,28)29)15(24-16)8-11-7-13-14(9-12(11)21)32-10-31-13/h7,9H,1-6,8,10H2,(H2,22,25,26)(H2,23,28,29)
• InChIKey: VWPCWFWIGWYINI-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 166.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.39
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate?

The IUPAC name of 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate (CID 25262863) is 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate.

What is the SMILES notation for 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate?

The canonical SMILES for 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCOCCCCOS(N)(=O)=O.

What is the InChIKey of 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate?

The InChIKey is VWPCWFWIGWYINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FIN6O6S/c20-19-25-17(22)16-18(26-19)27(3-6-30-4-1-2-5-33-34(23,28)29)15(24-16)8-11-7-13-14(9-12(11)21)32-10-31-13/h7,9H,1-6,8,10H2,(H2,22,25,26)(H2,23,28,29).

What are the key properties of 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate?

4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate has a molecular weight of 608.39 g/mol, XLogP of 1.49, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate is sourced from PubChem (CID 25262863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).