1-Deoxy-1-(methylamino)hexitol

HCID 4049CAS 6284-40-8

Substructure search Find similar structures

Basic information

Standard SMILES: CNCC(O)C(O)C(O)C(O)CO
InChIKey: MBBZMMPHUWSWHV-UHFFFAOYSA-N
Molecular formula: C7H17NO5
Average molar mass: 195.21 g/mol
Monoisotopic mass: 195.11067264

Overview

6-(methylamino)hexane-1,2,3,4,5-pentol is a hexose.

Names & identifiers

Preferred name: 1-Deoxy-1-(methylamino)hexitol
IUPAC: 6-(methylamino)hexane-1,2,3,4,5-pentol

Names & synonyms

1-Deoxy-1-(methylamino)hexitolDTXSID70859264RefChem:935070GlyTouCan:G71118ENDTXCID90196986G71118EN6-(methylamino)hexane-1,2,3,4,5-pentolMethylglucamin90191-92-76-(methylamino)hexane-1,2,3,4,5-pentaoln-methyl-d-glucamine, 99%(2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol

Show more names

SMR000387082C7H17NO5NSC 7391NSC 52907N-methylglycamineGlucitol, 1-deoxy-1-(methylamino)-, D-Prestwick0_000884Prestwick1_000884

Database identifiers

CAS: 6284-40-8
PubChem CID: 4049
DTXSID: DTXSID70859264
ChEMBL: CHEMBL333195
ChEBI: CHEBI:95217
Nikkaji: J25.796F

Properties

Computed structural properties

XLogP: -2.8
Topological polar surface area: 113 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 13
Formal charge: 0
Complexity: 134

Related reactions

33 records

New reaction record

HRID 126465As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 143767As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 188979As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 194506As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 829001As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 945126As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1117742As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1216483As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Linked notes

Loading…