(3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile

C6H11NO5 — CID 140521015

IUPAC(3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile
SMILESN#CC(O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H11NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8-12H,2H2/t3?,4-,5+,6+/m1/s1
InChIKeyGQXJZINGMGHWDU-SSGXUJNVSA-N
MW177.16 g/mol
LogP-3.05
Rot. Bonds4

About (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile

(3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile (PubChem CID 140521015) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile.

Molecular Properties

Compound Name(3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile
PubChem CID140521015
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name(3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile
SMILESN#CC(O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H11NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8-12H,2H2/t3?,4-,5+,6+/m1/s1
InChIKeyGQXJZINGMGHWDU-SSGXUJNVSA-N
XLogP-3.05
TPSA124.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-3.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile
CID 88610400
(2R,3R)-2,3,4-trihydroxybutanenitrile
CID 130677506
alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate
CID 173000212
(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
(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
(2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile
CID 11593529
calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
CID 175024870
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile?
The IUPAC name of (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile (CID 140521015) is (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile.
What is the SMILES notation for (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile?
The canonical SMILES for (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile is N#CC(O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile?
The InChIKey is GQXJZINGMGHWDU-SSGXUJNVSA-N. The full InChI is InChI=1S/C6H11NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8-12H,2H2/t3?,4-,5+,6+/m1/s1.
What are the key properties of (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile?
(3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile has a molecular weight of 177.16 g/mol, XLogP of -3.05, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile is sourced from PubChem (CID 140521015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).