(1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol

C12H18N2O4 — CID 118737928

IUPAC(1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol
SMILESO[C@@H]1[C@@H](O)[C@H](O)C[C@H](NCc2cccnc2)[C@@H]1O
InChIInChI=1S/C12H18N2O4/c15-9-4-8(10(16)12(18)11(9)17)14-6-7-2-1-3-13-5-7/h1-3,5,8-12,14-18H,4,6H2/t8-,9+,10-,11-,12-/m0/s1
InChIKeyXZLKJQUVOYJXAN-OSUNSFLBSA-N
MW254.29 g/mol
LogP-1.61
Rot. Bonds3

About (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol

(1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol (PubChem CID 118737928) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol
PubChem CID118737928
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol
SMILESO[C@@H]1[C@@H](O)[C@H](O)C[C@H](NCc2cccnc2)[C@@H]1O
InChIInChI=1S/C12H18N2O4/c15-9-4-8(10(16)12(18)11(9)17)14-6-7-2-1-3-13-5-7/h1-3,5,8-12,14-18H,4,6H2/t8-,9+,10-,11-,12-/m0/s1
InChIKeyXZLKJQUVOYJXAN-OSUNSFLBSA-N
XLogP-1.61
TPSA105.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol (CID 118737928) is (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol is O[C@@H]1[C@@H](O)[C@H](O)C[C@H](NCc2cccnc2)[C@@H]1O.
What is the InChIKey of (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol?
The InChIKey is XZLKJQUVOYJXAN-OSUNSFLBSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-9-4-8(10(16)12(18)11(9)17)14-6-7-2-1-3-13-5-7/h1-3,5,8-12,14-18H,4,6H2/t8-,9+,10-,11-,12-/m0/s1.
What are the key properties of (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol?
(1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol has a molecular weight of 254.29 g/mol, XLogP of -1.61, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5S)-5-(pyridin-3-ylmethylamino)cyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 118737928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).