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

C21H20FIN6O3 — CID 59708840

IUPAC1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(O)C1
InChIInChI=1S/C21H20FIN6O3/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/h7,9,13,30H,3-6,8,10-11H2,(H2,24,26,27)
InChIKeyFCGPAQIKQKTKSG-UHFFFAOYSA-N
MW550.33 g/mol
LogP1.54
Rot. Bonds4

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

1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol (PubChem CID 59708840) has the molecular formula C21H20FIN6O3 and a molecular weight of 550.33 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.

Molecular Properties

Compound Name1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol
PubChem CID59708840
Molecular FormulaC21H20FIN6O3
Molecular Weight550.33 g/mol
Exact Mass550.06
IUPAC Name1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(O)C1
InChIInChI=1S/C21H20FIN6O3/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/h7,9,13,30H,3-6,8,10-11H2,(H2,24,26,27)
InChIKeyFCGPAQIKQKTKSG-UHFFFAOYSA-N
XLogP1.54
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 59708840) 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.
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?
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 is 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?
The InChIKey is FCGPAQIKQKTKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FIN6O3/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/h7,9,13,30H,3-6,8,10-11H2,(H2,24,26,27).
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?
1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol has a molecular weight of 550.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 59708840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).