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

C19H23FIN6O2+ — CID 146676692

IUPAC3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C19H23FIN6O2/c1-27(2,3)6-4-5-26-15(23-16-17(22)24-19(20)25-18(16)26)8-11-7-13-14(9-12(11)21)29-10-28-13/h7,9H,4-6,8,10H2,1-3H3,(H2,22,24,25)/q+1
InChIKeySIUQHUOPTWUTKT-UHFFFAOYSA-N
MW513.34 g/mol
LogP2.57
Rot. Bonds6

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

3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium (PubChem CID 146676692) has the molecular formula C19H23FIN6O2+ and a molecular weight of 513.34 g/mol. Its IUPAC name is 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium
PubChem CID146676692
Molecular FormulaC19H23FIN6O2+
Molecular Weight513.34 g/mol
Exact Mass513.09
IUPAC Name3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C19H23FIN6O2/c1-27(2,3)6-4-5-26-15(23-16-17(22)24-19(20)25-18(16)26)8-11-7-13-14(9-12(11)21)29-10-28-13/h7,9H,4-6,8,10H2,1-3H3,(H2,22,24,25)/q+1
InChIKeySIUQHUOPTWUTKT-UHFFFAOYSA-N
XLogP2.57
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium?
The IUPAC name of 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium (CID 146676692) is 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium is C[N+](C)(C)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium?
The InChIKey is SIUQHUOPTWUTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FIN6O2/c1-27(2,3)6-4-5-26-15(23-16-17(22)24-19(20)25-18(16)26)8-11-7-13-14(9-12(11)21)29-10-28-13/h7,9H,4-6,8,10H2,1-3H3,(H2,22,24,25)/q+1.
What are the key properties of 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium?
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium has a molecular weight of 513.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl-trimethylazanium is sourced from PubChem (CID 146676692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).