(3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C11H18N2O4S — CID 69083085

IUPAC(3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C(C)[C@@H](O)[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18N2O4S/c1-4(2)6(14)9-8(16)7(15)5-10(17-9)18-11(12-3)13-5/h5-10,14-16H,1H2,2-3H3,(H,12,13)/t5-,6-,7-,8+,9-,10-/m1/s1
InChIKeyFOHAUDJCFRPYRN-DAORTFEHSA-N
MW274.34 g/mol
LogP-0.94
Rot. Bonds2

About (3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69083085) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-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)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69083085
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C(C)[C@@H](O)[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18N2O4S/c1-4(2)6(14)9-8(16)7(15)5-10(17-9)18-11(12-3)13-5/h5-10,14-16H,1H2,2-3H3,(H,12,13)/t5-,6-,7-,8+,9-,10-/m1/s1
InChIKeyFOHAUDJCFRPYRN-DAORTFEHSA-N
XLogP-0.94
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol 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 (3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-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)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69083085) is (3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-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)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-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)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=C(C)[C@@H](O)[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is FOHAUDJCFRPYRN-DAORTFEHSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-4(2)6(14)9-8(16)7(15)5-10(17-9)18-11(12-3)13-5/h5-10,14-16H,1H2,2-3H3,(H,12,13)/t5-,6-,7-,8+,9-,10-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 274.34 g/mol, XLogP of -0.94, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69083085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).