(1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol

C12H19FN2O6 — CID 20684299

IUPAC(1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol
SMILESOC[C@@H](O)[C@@H](O)Cc1cnc([C@@H](O)[C@H](O)[C@@H](O)CF)cn1
InChIInChI=1S/C12H19FN2O6/c13-2-9(18)12(21)11(20)7-4-14-6(3-15-7)1-8(17)10(19)5-16/h3-4,8-12,16-21H,1-2,5H2/t8-,9-,10+,11+,12+/m0/s1
InChIKeyWVUJSSDRYKXVHT-PREPNJAASA-N
MW306.29 g/mol
LogP-2.54
Rot. Bonds8

About (1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol

(1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol (PubChem CID 20684299) has the molecular formula C12H19FN2O6 and a molecular weight of 306.29 g/mol. Its IUPAC name is (1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol
PubChem CID20684299
Molecular FormulaC12H19FN2O6
Molecular Weight306.29 g/mol
Exact Mass306.12
IUPAC Name(1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol
SMILESOC[C@@H](O)[C@@H](O)Cc1cnc([C@@H](O)[C@H](O)[C@@H](O)CF)cn1
InChIInChI=1S/C12H19FN2O6/c13-2-9(18)12(21)11(20)7-4-14-6(3-15-7)1-8(17)10(19)5-16/h3-4,8-12,16-21H,1-2,5H2/t8-,9-,10+,11+,12+/m0/s1
InChIKeyWVUJSSDRYKXVHT-PREPNJAASA-N
XLogP-2.54
TPSA147.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.29
LogP ≤ 5-2.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol?
The IUPAC name of (1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol (CID 20684299) is (1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol is OC[C@@H](O)[C@@H](O)Cc1cnc([C@@H](O)[C@H](O)[C@@H](O)CF)cn1.
What is the InChIKey of (1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol?
The InChIKey is WVUJSSDRYKXVHT-PREPNJAASA-N. The full InChI is InChI=1S/C12H19FN2O6/c13-2-9(18)12(21)11(20)7-4-14-6(3-15-7)1-8(17)10(19)5-16/h3-4,8-12,16-21H,1-2,5H2/t8-,9-,10+,11+,12+/m0/s1.
What are the key properties of (1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol?
(1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol has a molecular weight of 306.29 g/mol, XLogP of -2.54, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-4-fluoro-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol is sourced from PubChem (CID 20684299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).