4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol

C15H15FIN5O — CID 22133775

IUPAC4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol
SMILESNc1nc(I)nc2c1nc(-c1cccc(F)c1)n2CCCCO
InChIInChI=1S/C15H15FIN5O/c16-10-5-3-4-9(8-10)13-19-11-12(18)20-15(17)21-14(11)22(13)6-1-2-7-23/h3-5,8,23H,1-2,6-7H2,(H2,18,20,21)
InChIKeyPXBVAHUCRSHUSE-UHFFFAOYSA-N
MW427.22 g/mol
LogP2.59
Rot. Bonds5

About 4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol

4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol (PubChem CID 22133775) has the molecular formula C15H15FIN5O and a molecular weight of 427.22 g/mol. Its IUPAC name is 4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol.

Molecular Properties

Compound Name4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol
PubChem CID22133775
Molecular FormulaC15H15FIN5O
Molecular Weight427.22 g/mol
Exact Mass427.03
IUPAC Name4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol
SMILESNc1nc(I)nc2c1nc(-c1cccc(F)c1)n2CCCCO
InChIInChI=1S/C15H15FIN5O/c16-10-5-3-4-9(8-10)13-19-11-12(18)20-15(17)21-14(11)22(13)6-1-2-7-23/h3-5,8,23H,1-2,6-7H2,(H2,18,20,21)
InChIKeyPXBVAHUCRSHUSE-UHFFFAOYSA-N
XLogP2.59
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol?
The IUPAC name of 4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol (CID 22133775) is 4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol.
What is the SMILES notation for 4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol?
The canonical SMILES for 4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol is Nc1nc(I)nc2c1nc(-c1cccc(F)c1)n2CCCCO.
What is the InChIKey of 4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol?
The InChIKey is PXBVAHUCRSHUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FIN5O/c16-10-5-3-4-9(8-10)13-19-11-12(18)20-15(17)21-14(11)22(13)6-1-2-7-23/h3-5,8,23H,1-2,6-7H2,(H2,18,20,21).
What are the key properties of 4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol?
4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol has a molecular weight of 427.22 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol is sourced from PubChem (CID 22133775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).