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

C13H20N2O4S — CID 57380067

IUPAC(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(1-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CCC(O)[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H20N2O4S/c1-2-4-7(16)11-10(18)9(17)8-12(19-11)20-13(14-8)15-5-3-6-15/h2,7-12,16-18H,1,3-6H2/t7?,8-,9-,10+,11-,12-/m1/s1
InChIKeyDGJIGTTXOAJPHX-MQUIJDNUSA-N
MW300.38 g/mol
LogP-0.45
Rot. Bonds3

About (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(1-hydroxybut-3-enyl)-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-(1-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 57380067) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(1-hydroxybut-3-enyl)-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-(1-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID57380067
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(1-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CCC(O)[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H20N2O4S/c1-2-4-7(16)11-10(18)9(17)8-12(19-11)20-13(14-8)15-5-3-6-15/h2,7-12,16-18H,1,3-6H2/t7?,8-,9-,10+,11-,12-/m1/s1
InChIKeyDGJIGTTXOAJPHX-MQUIJDNUSA-N
XLogP-0.45
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(1-hydroxybut-3-enyl)-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-(1-hydroxybut-3-enyl)-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-(1-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 57380067) is (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(1-hydroxybut-3-enyl)-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-(1-hydroxybut-3-enyl)-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-(1-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=CCC(O)[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-(1-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is DGJIGTTXOAJPHX-MQUIJDNUSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-2-4-7(16)11-10(18)9(17)8-12(19-11)20-13(14-8)15-5-3-6-15/h2,7-12,16-18H,1,3-6H2/t7?,8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(1-hydroxybut-3-enyl)-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-(1-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 300.38 g/mol, XLogP of -0.45, 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-(1-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 57380067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).