(3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile

C6H9NO4 — CID 10931716

IUPAC(3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile
SMILESN#CC[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C6H9NO4/c7-2-1-4(9)6(11)5(10)3-8/h4,6,8-9,11H,1,3H2/t4-,6+/m1/s1
InChIKeyJZNLQQGTGIBCLH-XINAWCOVSA-N
MW159.14 g/mol
LogP-1.82
Rot. Bonds4

About (3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile

(3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile (PubChem CID 10931716) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile.

Molecular Properties

Compound Name(3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile
PubChem CID10931716
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile
SMILESN#CC[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C6H9NO4/c7-2-1-4(9)6(11)5(10)3-8/h4,6,8-9,11H,1,3H2/t4-,6+/m1/s1
InChIKeyJZNLQQGTGIBCLH-XINAWCOVSA-N
XLogP-1.82
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,6-trihydroxy-5-oxohexanenitrile
CID 85320707
3,4-dihydroxy-5-oxoheptanedinitrile
CID 59991886
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(3S)-5-fluoro-1,3,4-trihydroxypentan-2-one
CID 130737250
phosphane;1,3,4,5-tetrahydroxypentan-2-one
CID 170344505
(3R,4R)-1,3,4-trihydroxyhexan-2-one
CID 101111963
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile?
The IUPAC name of (3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile (CID 10931716) is (3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile.
What is the SMILES notation for (3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile?
The canonical SMILES for (3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile is N#CC[C@@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of (3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile?
The InChIKey is JZNLQQGTGIBCLH-XINAWCOVSA-N. The full InChI is InChI=1S/C6H9NO4/c7-2-1-4(9)6(11)5(10)3-8/h4,6,8-9,11H,1,3H2/t4-,6+/m1/s1.
What are the key properties of (3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile?
(3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile has a molecular weight of 159.14 g/mol, XLogP of -1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile is sourced from PubChem (CID 10931716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).