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

C12H19FN2O6 — CID 15858403

IUPAC(2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](F)c1cncc(C[C@@H](O)[C@H](O)CO)n1
InChIInChI=1S/C12H19FN2O6/c13-11(12(21)10(20)5-17)7-3-14-2-6(15-7)1-8(18)9(19)4-16/h2-3,8-12,16-21H,1,4-5H2/t8-,9-,10-,11+,12-/m1/s1
InChIKeyYCMFEMALLCKRAL-PZWNZHSQSA-N
MW306.29 g/mol
LogP-2.54
Rot. Bonds8

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

(2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol (PubChem CID 15858403) has the molecular formula C12H19FN2O6 and a molecular weight of 306.29 g/mol. Its IUPAC name is (2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol
PubChem CID15858403
Molecular FormulaC12H19FN2O6
Molecular Weight306.29 g/mol
Exact Mass306.12
IUPAC Name(2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](F)c1cncc(C[C@@H](O)[C@H](O)CO)n1
InChIInChI=1S/C12H19FN2O6/c13-11(12(21)10(20)5-17)7-3-14-2-6(15-7)1-8(18)9(19)4-16/h2-3,8-12,16-21H,1,4-5H2/t8-,9-,10-,11+,12-/m1/s1
InChIKeyYCMFEMALLCKRAL-PZWNZHSQSA-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

Analyze (2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol with MolForge

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Related Compounds

2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol
CID 70170406
1-(6-ethylpyrazin-2-yl)butane-1,2,3,4-tetrol
CID 102002761
(1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 18712850
(1S,2R,3S,4R)-1-(6-pentylpyrazin-2-yl)pentane-1,2,3,4,5-pentol
CID 57092020
(1S,2S,3S,4R)-1-[5-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]pyrazin-2-yl]pentane-1,2,3,4,5-pentol
CID 67556506
1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 11956719
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2S,3R,4R,5S)-4-fluorohexane-1,2,3,5,6-pentol
CID 139026044
(2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol
CID 163193599

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol?
The IUPAC name of (2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol (CID 15858403) is (2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol.
What is the SMILES notation for (2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol?
The canonical SMILES for (2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol is OC[C@@H](O)[C@@H](O)[C@@H](F)c1cncc(C[C@@H](O)[C@H](O)CO)n1.
What is the InChIKey of (2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol?
The InChIKey is YCMFEMALLCKRAL-PZWNZHSQSA-N. The full InChI is InChI=1S/C12H19FN2O6/c13-11(12(21)10(20)5-17)7-3-14-2-6(15-7)1-8(18)9(19)4-16/h2-3,8-12,16-21H,1,4-5H2/t8-,9-,10-,11+,12-/m1/s1.
What are the key properties of (2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol?
(2R,3R,4S)-4-fluoro-4-[6-[(2R,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 (2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol is sourced from PubChem (CID 15858403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).