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

C12H18N2O4S — CID 69082242

IUPAC(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C[C@H](O)[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H18N2O4S/c1-2-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14-4-3-5-14/h2,6-11,15-17H,1,3-5H2/t6-,7+,8+,9-,10+,11+/m0/s1
InChIKeyLXTBDBNICIWEHO-OVHRRVLLSA-N
MW286.35 g/mol
LogP-0.84
Rot. Bonds2

About (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(1S)-1-hydroxyprop-2-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-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69082242) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(1S)-1-hydroxyprop-2-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-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69082242
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C[C@H](O)[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H18N2O4S/c1-2-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14-4-3-5-14/h2,6-11,15-17H,1,3-5H2/t6-,7+,8+,9-,10+,11+/m0/s1
InChIKeyLXTBDBNICIWEHO-OVHRRVLLSA-N
XLogP-0.84
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.84
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-[(1S)-1-hydroxyprop-2-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-[(1S)-1-hydroxyprop-2-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-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69082242) is (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(1S)-1-hydroxyprop-2-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-[(1S)-1-hydroxyprop-2-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-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=C[C@H](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-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is LXTBDBNICIWEHO-OVHRRVLLSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14-4-3-5-14/h2,6-11,15-17H,1,3-5H2/t6-,7+,8+,9-,10+,11+/m0/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(1S)-1-hydroxyprop-2-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-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 286.35 g/mol, XLogP of -0.84, 2 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-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69082242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).