3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol

C12H18F2N2O5 — CID 22624070

IUPAC3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol
SMILESOCC(O)C(F)Cc1cncc(C(O)C(F)C(O)CO)n1
InChIInChI=1S/C12H18F2N2O5/c13-7(9(19)4-17)1-6-2-15-3-8(16-6)12(21)11(14)10(20)5-18/h2-3,7,9-12,17-21H,1,4-5H2
InChIKeyNOHNBKIKTVSBDW-UHFFFAOYSA-N
MW308.28 g/mol
LogP-1.56
Rot. Bonds8

About 3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol

3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol (PubChem CID 22624070) has the molecular formula C12H18F2N2O5 and a molecular weight of 308.28 g/mol. Its IUPAC name is 3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol.

Molecular Properties

Compound Name3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol
PubChem CID22624070
Molecular FormulaC12H18F2N2O5
Molecular Weight308.28 g/mol
Exact Mass308.12
IUPAC Name3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol
SMILESOCC(O)C(F)Cc1cncc(C(O)C(F)C(O)CO)n1
InChIInChI=1S/C12H18F2N2O5/c13-7(9(19)4-17)1-6-2-15-3-8(16-6)12(21)11(14)10(20)5-18/h2-3,7,9-12,17-21H,1,4-5H2
InChIKeyNOHNBKIKTVSBDW-UHFFFAOYSA-N
XLogP-1.56
TPSA126.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol?
The IUPAC name of 3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol (CID 22624070) is 3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol.
What is the SMILES notation for 3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol?
The canonical SMILES for 3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol is OCC(O)C(F)Cc1cncc(C(O)C(F)C(O)CO)n1.
What is the InChIKey of 3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol?
The InChIKey is NOHNBKIKTVSBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O5/c13-7(9(19)4-17)1-6-2-15-3-8(16-6)12(21)11(14)10(20)5-18/h2-3,7,9-12,17-21H,1,4-5H2.
What are the key properties of 3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol?
3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol has a molecular weight of 308.28 g/mol, XLogP of -1.56, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]butane-1,2,4-triol is sourced from PubChem (CID 22624070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).