azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate

C7H22N2O6 — CID 172742927

IUPACazane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.N.O
InChIInChI=1S/C7H17NO5.H3N.H2O/c1-8-2-4(10)6(12)7(13)5(11)3-9;;/h4-13H,2-3H2,1H3;1H3;1H2/t4-,5+,6+,7+;;/m0../s1
InChIKeyJIKXIOUEGZZYMV-GPKONXIGSA-N
MW230.26 g/mol
LogP-4.02
Rot. Bonds6

About azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate

azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate (PubChem CID 172742927) has the molecular formula C7H22N2O6 and a molecular weight of 230.26 g/mol. Its IUPAC name is azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate.

Molecular Properties

Compound Nameazane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate
PubChem CID172742927
Molecular FormulaC7H22N2O6
Molecular Weight230.26 g/mol
Exact Mass230.15
IUPAC Nameazane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.N.O
InChIInChI=1S/C7H17NO5.H3N.H2O/c1-8-2-4(10)6(12)7(13)5(11)3-9;;/h4-13H,2-3H2,1H3;1H3;1H2/t4-,5+,6+,7+;;/m0../s1
InChIKeyJIKXIOUEGZZYMV-GPKONXIGSA-N
XLogP-4.02
TPSA179.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.26
LogP ≤ 5-4.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089
(2R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185
hydrazine;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 161070671
calcium;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173199422
(2R,3S,4R)-5-(methylamino)pentane-1,2,3,4-tetrol
CID 59973525
carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 158653369
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 87714012
iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate
CID 173160651
(2R,3S,4R,5R)-4-methyl-6-(methylamino)hexane-1,2,3,5-tetrol
CID 159142928
(2R,3R,4R,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104697
(2S,3R,4S,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104696
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride
CID 173253240

Frequently Asked Questions

What is the IUPAC name of azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate?
The IUPAC name of azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate (CID 172742927) is azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate.
What is the SMILES notation for azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate?
The canonical SMILES for azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.N.O.
What is the InChIKey of azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate?
The InChIKey is JIKXIOUEGZZYMV-GPKONXIGSA-N. The full InChI is InChI=1S/C7H17NO5.H3N.H2O/c1-8-2-4(10)6(12)7(13)5(11)3-9;;/h4-13H,2-3H2,1H3;1H3;1H2/t4-,5+,6+,7+;;/m0../s1.
What are the key properties of azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate?
azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate has a molecular weight of 230.26 g/mol, XLogP of -4.02, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate is sourced from PubChem (CID 172742927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).