1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid

C21H23FIN7O6S — CID 68877612

About 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid

1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid (PubChem CID 68877612) has the molecular formula C21H23FIN7O6S and a molecular weight of 647.43 g/mol. Its IUPAC name is 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid.

Molecular Properties

• Compound Name: 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid
• PubChem CID: 68877612
• Molecular Formula: C21H23FIN7O6S
• Molecular Weight: 647.43 g/mol
• Exact Mass: 647.05
• IUPAC Name: 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid
• SMILES: NS(=O)(=O)O.Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(O)C1
• InChI: InChI=1S/C21H20FIN6O3.H3NO3S/c22-21-26-19(24)18-20(27-21)29(5-2-1-4-28-6-3-13(30)10-28)17(25-18)8-12-7-15-16(9-14(12)23)32-11-31-15;1-5(2,3)4/h7,9,13,30H,3-6,8,10-11H2,(H2,24,26,27);(H3,1,2,3,4)
• InChIKey: XGWANYKMXQCJKY-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 191.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.43
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid?

The IUPAC name of 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid (CID 68877612) is 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid.

What is the SMILES notation for 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid?

The canonical SMILES for 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid is NS(=O)(=O)O.Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(O)C1.

What is the InChIKey of 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid?

The InChIKey is XGWANYKMXQCJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FIN6O3.H3NO3S/c22-21-26-19(24)18-20(27-21)29(5-2-1-4-28-6-3-13(30)10-28)17(25-18)8-12-7-15-16(9-14(12)23)32-11-31-15;1-5(2,3)4/h7,9,13,30H,3-6,8,10-11H2,(H2,24,26,27);(H3,1,2,3,4).

What are the key properties of 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid?

1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid has a molecular weight of 647.43 g/mol, XLogP of 0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid is sourced from PubChem (CID 68877612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).