Australine

C8H15NO4 — CID 442628

IUPAC(1R,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESC1CN2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CO
InChIInChI=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
InChIKeyAIQMLBKBQCVDEY-OZRXBMAMSA-N
MW189.21 g/mol
LogP-1.70
Rot. Bonds1

About Australine

Australine (PubChem CID 442628) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (1R,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.

Molecular Properties

Compound NameAustraline
PubChem CID442628
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(1R,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESC1CN2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CO
InChIInChI=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
InChIKeyAIQMLBKBQCVDEY-OZRXBMAMSA-N
XLogP-1.70
TPSA84.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity201

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze Australine 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 Australine?
The IUPAC name of Australine (CID 442628) is (1R,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.
What is the SMILES notation for Australine?
The canonical SMILES for Australine is C1CN2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CO.
What is the InChIKey of Australine?
The InChIKey is AIQMLBKBQCVDEY-OZRXBMAMSA-N. The full InChI is 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.
What are the key properties of Australine?
Australine has a molecular weight of 189.21 g/mol, XLogP of -1.70, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Australine is sourced from PubChem (CID 442628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).