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

C20H22FIN6O4 — CID 90072711

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

N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide (PubChem CID 90072711) has the molecular formula C20H22FIN6O4 and a molecular weight of 556.34 g/mol. Its IUPAC name is N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide
• PubChem CID: 90072711
• Molecular Formula: C20H22FIN6O4
• Molecular Weight: 556.34 g/mol
• Exact Mass: 556.07
• IUPAC Name: N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide
• SMILES: CC(C)(O)C(=O)NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C20H22FIN6O4/c1-20(2,30)18(29)24-4-3-5-28-14(25-15-16(23)26-19(21)27-17(15)28)7-10-6-12-13(8-11(10)22)32-9-31-12/h6,8,30H,3-5,7,9H2,1-2H3,(H,24,29)(H2,23,26,27)
• InChIKey: MGKZNSLRLXUUJI-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.34
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide (CID 90072711) is N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide.

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

The canonical SMILES for N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide is CC(C)(O)C(=O)NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.

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

The InChIKey is MGKZNSLRLXUUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FIN6O4/c1-20(2,30)18(29)24-4-3-5-28-14(25-15-16(23)26-19(21)27-17(15)28)7-10-6-12-13(8-11(10)22)32-9-31-12/h6,8,30H,3-5,7,9H2,1-2H3,(H,24,29)(H2,23,26,27).

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

N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 556.34 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 90072711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).