Cas no 116174-63-1 ((1R,2R,3R,7S,7aS)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,7-triol)

(1R,2R,3R,7S,7aS)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,7-triol structure
116174-63-1 structure
Product Name:(1R,2R,3R,7S,7aS)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,7-triol
CAS No:116174-63-1
MF:C8H15NO4
MW:189.209002733231
CID:1205542
PubChem ID:189377
Update Time:2025-04-20

(1R,2R,3R,7S,7aS)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,7-triol Chemical and Physical Properties

Names and Identifiers

    • (1R,2R,3R,7S,7aS)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,7-triol
    • (+)-Alexine
    • (1R,2R,3R,7S,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
    • Alexine
    • 1H-Pyrrolizine-1,2,7-triol, hexahydro-3-(hydroxymethyl)-, (1R-(1alpha,2beta,3alpha,7beta,7abeta))-
    • DTXSID20151306
    • SCHEMBL2436222
    • AC1Q59JL
    • (1R,2R,3R,7S,7aS)-3-Hydroxymethyl-1,2,7-trihydroxypyrrolizidine
    • (2r,3r,4r,5s,6s)-2-hydroxymethyl-1-azabicyclo[3.3.0]octan-3,4,6-triol
    • XA175850
    • AC1L4OL3
    • Q27105723
    • (1R,2R,3R,7S,7aS)-3-(hydroxymethyl)-hexahydro-1H-pyrrolizine-1,2,7-triol
    • 116174-63-1
    • 1H-Pyrrolizine-1,2,7-triol, hexahydro-3-(hydroxymethyl)-, (1R,2R,3R,7S,7aS)-
    • CHEBI:2568
    • SureCN2436222
    • AKOS040736250
    • Inchi： 1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1
    • InChI Key： AIQMLBKBQCVDEY-DWOUCZDBSA-N
    • SMILES： O[C@H]1[C@@H]([C@@H](CO)N2CC[C@@H]([C@H]21)O)O

Computed Properties

  • Exact Mass: 189.10015
  • Monoisotopic Mass: 189.10010796g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 201
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -1.7
  • Topological Polar Surface Area: 84.2?2

Experimental Properties

  • Color/Form: Powder
  • PSA: 84.16

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