[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium

C7H16NO4+ — CID 40566342

IUPAC[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium
SMILES[NH3+][C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/p+1/t3-,4+,5-,6+,7+/m1/s1
InChIKeyGSQYAWMREAXBHF-UOYQFSTFSA-O
MW178.21 g/mol
LogP-3.31
Rot. Bonds1

About [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium

[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium (PubChem CID 40566342) has the molecular formula C7H16NO4+ and a molecular weight of 178.21 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium
PubChem CID40566342
Molecular FormulaC7H16NO4+
Molecular Weight178.21 g/mol
Exact Mass178.11
IUPAC Name[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium
SMILES[NH3+][C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/p+1/t3-,4+,5-,6+,7+/m1/s1
InChIKeyGSQYAWMREAXBHF-UOYQFSTFSA-O
XLogP-3.31
TPSA108.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-3.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium with MolForge

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Related Compounds

(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
(1R,2S,3R,4R,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 10397334
(5-amino-2,3,4-trihydroxycyclohexyl)azanium
CID 5193005
(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457
(1R,2R,3S,5S)-3-amino-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 18651921
(1R,2S,3S,5S)-3-amino-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 171920949
CID 140504974
CID 140504974
CID 59892756
CID 59892756
4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol
CID 59945574

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium?
The IUPAC name of [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium (CID 40566342) is [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium.
What is the SMILES notation for [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium?
The canonical SMILES for [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium is [NH3+][C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium?
The InChIKey is GSQYAWMREAXBHF-UOYQFSTFSA-O. The full InChI is InChI=1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/p+1/t3-,4+,5-,6+,7+/m1/s1.
What are the key properties of [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium?
[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium has a molecular weight of 178.21 g/mol, XLogP of -3.31, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium is sourced from PubChem (CID 40566342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).