(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C12H20N2O4S — CID 69085558

IUPAC(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOCCC[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20N2O4S/c15-6-1-3-7-9(16)10(17)8-11(18-7)19-12(13-8)14-4-2-5-14/h7-11,15-17H,1-6H2/t7-,8-,9-,10-,11-/m1/s1
InChIKeyCNHNOAAAYPRXHT-ISUQUUIWSA-N
MW288.37 g/mol
LogP-0.62
Rot. Bonds3

About (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69085558) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69085558
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOCCC[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20N2O4S/c15-6-1-3-7-9(16)10(17)8-11(18-7)19-12(13-8)14-4-2-5-14/h7-11,15-17H,1-6H2/t7-,8-,9-,10-,11-/m1/s1
InChIKeyCNHNOAAAYPRXHT-ISUQUUIWSA-N
XLogP-0.62
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69085558) is (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is OCCC[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is CNHNOAAAYPRXHT-ISUQUUIWSA-N. The full InChI is InChI=1S/C12H20N2O4S/c15-6-1-3-7-9(16)10(17)8-11(18-7)19-12(13-8)14-4-2-5-14/h7-11,15-17H,1-6H2/t7-,8-,9-,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 288.37 g/mol, XLogP of -0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69085558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).