(2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile

C7H13NO6 — CID 88610400

IUPAC(2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile
SMILESN#C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C7H13NO6/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-7,9-14H,2H2/t3-,4?,5+,6-,7-/m1/s1
InChIKeyPBGHYNHJTYOYAD-SYFPXZNOSA-N
MW207.18 g/mol
LogP-3.69
Rot. Bonds5

About (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile

(2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile (PubChem CID 88610400) has the molecular formula C7H13NO6 and a molecular weight of 207.18 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile
PubChem CID88610400
Molecular FormulaC7H13NO6
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile
SMILESN#C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C7H13NO6/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-7,9-14H,2H2/t3-,4?,5+,6-,7-/m1/s1
InChIKeyPBGHYNHJTYOYAD-SYFPXZNOSA-N
XLogP-3.69
TPSA145.17 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500207.18
LogP ≤ 5-3.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile 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

(3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile
CID 140521015
(2R,3R)-2,3,4-trihydroxybutanenitrile
CID 130677506
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate
CID 173000212
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile (CID 88610400) is (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile is N#C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile?
The InChIKey is PBGHYNHJTYOYAD-SYFPXZNOSA-N. The full InChI is InChI=1S/C7H13NO6/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-7,9-14H,2H2/t3-,4?,5+,6-,7-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile?
(2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile has a molecular weight of 207.18 g/mol, XLogP of -3.69, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile is sourced from PubChem (CID 88610400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).