2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine

C22H27FIN5O2 — CID 59708820

About 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine

2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine (PubChem CID 59708820) has the molecular formula C22H27FIN5O2 and a molecular weight of 539.39 g/mol. Its IUPAC name is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine.

Molecular Properties

• Compound Name: 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine
• PubChem CID: 59708820
• Molecular Formula: C22H27FIN5O2
• Molecular Weight: 539.39 g/mol
• Exact Mass: 539.12
• IUPAC Name: 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine
• SMILES: CCCCCCCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C22H27FIN5O2/c1-2-3-4-5-6-7-8-9-29-18(26-19-20(25)27-22(23)28-21(19)29)11-14-10-16-17(12-15(14)24)31-13-30-16/h10,12H,2-9,11,13H2,1H3,(H2,25,27,28)
• InChIKey: MOZDLTJUOFFGRY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine?

The IUPAC name of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine (CID 59708820) is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine.

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

The canonical SMILES for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine is CCCCCCCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.

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

The InChIKey is MOZDLTJUOFFGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FIN5O2/c1-2-3-4-5-6-7-8-9-29-18(26-19-20(25)27-22(23)28-21(19)29)11-14-10-16-17(12-15(14)24)31-13-30-16/h10,12H,2-9,11,13H2,1H3,(H2,25,27,28).

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

2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine has a molecular weight of 539.39 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine is sourced from PubChem (CID 59708820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).