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

C19H22FIN6O5S — CID 59708888

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

6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate (PubChem CID 59708888) has the molecular formula C19H22FIN6O5S and a molecular weight of 592.39 g/mol. Its IUPAC name is 6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate.

Molecular Properties

• Compound Name: 6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate
• PubChem CID: 59708888
• Molecular Formula: C19H22FIN6O5S
• Molecular Weight: 592.39 g/mol
• Exact Mass: 592.04
• IUPAC Name: 6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate
• SMILES: CC(CCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)OS(N)(=O)=O
• InChI: InChI=1S/C19H22FIN6O5S/c1-10(32-33(23,28)29)4-2-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)31-9-30-13/h6,8,10H,2-5,7,9H2,1H3,(H2,22,25,26)(H2,23,28,29)
• InChIKey: LBLIBTCEWFGRMX-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 157.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.39
LogP ≤ 5	2.25
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 6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate?

The IUPAC name of 6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate (CID 59708888) is 6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate.

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

The canonical SMILES for 6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate is CC(CCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)OS(N)(=O)=O.

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

The InChIKey is LBLIBTCEWFGRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FIN6O5S/c1-10(32-33(23,28)29)4-2-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)31-9-30-13/h6,8,10H,2-5,7,9H2,1H3,(H2,22,25,26)(H2,23,28,29).

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

6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate has a molecular weight of 592.39 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate is sourced from PubChem (CID 59708888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).