N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine

C17H24FIN5O3P — CID 158229048

About N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine

N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine (PubChem CID 158229048) has the molecular formula C17H24FIN5O3P and a molecular weight of 523.29 g/mol. Its IUPAC name is N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine.

Molecular Properties

• Compound Name: N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine
• PubChem CID: 158229048
• Molecular Formula: C17H24FIN5O3P
• Molecular Weight: 523.29 g/mol
• Exact Mass: 523.06
• IUPAC Name: N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine
• SMILES: C=Nc1ncnc2c1ncn2[C@@H]1OC(OC[P@@](C)(=O)C[C@@H](C)CC)[C@@H](I)C1F
• InChI: InChI=1S/C17H24FIN5O3P/c1-5-10(2)6-28(4,25)9-26-17-12(19)11(18)16(27-17)24-8-23-13-14(20-3)21-7-22-15(13)24/h7-8,10-12,16-17H,3,5-6,9H2,1-2,4H3/t10-,11?,12-,16+,17?,28-/m0/s1
• InChIKey: HAUVWPHJSKURGT-NIJBZFSUSA-N
• XLogP: 4.17
• TPSA: 91.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.29
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine?

The IUPAC name of N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine (CID 158229048) is N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine.

What is the SMILES notation for N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine?

The canonical SMILES for N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine is C=Nc1ncnc2c1ncn2[C@@H]1OC(OC[P@@](C)(=O)C[C@@H](C)CC)[C@@H](I)C1F.

What is the InChIKey of N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine?

The InChIKey is HAUVWPHJSKURGT-NIJBZFSUSA-N. The full InChI is InChI=1S/C17H24FIN5O3P/c1-5-10(2)6-28(4,25)9-26-17-12(19)11(18)16(27-17)24-8-23-13-14(20-3)21-7-22-15(13)24/h7-8,10-12,16-17H,3,5-6,9H2,1-2,4H3/t10-,11?,12-,16+,17?,28-/m0/s1.

What are the key properties of N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine?

N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine has a molecular weight of 523.29 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4R)-3-fluoro-4-iodo-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]oxolan-2-yl]purin-6-yl]methanimine is sourced from PubChem (CID 158229048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).