(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C11H21N3O3S — CID 137254582

IUPAC(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCN[C@@H](C)[C@@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H21N3O3S/c1-4-13-5(2)9-8(16)7(15)6-10(17-9)18-11(12-3)14-6/h5-10,13,15-16H,4H2,1-3H3,(H,12,14)/t5-,6+,7+,8-,9-,10+/m0/s1
InChIKeyWJMMMPUDTXEXHC-NLCUZPRVSA-N
MW275.37 g/mol
LogP-0.88
Rot. Bonds3

About (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137254582) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137254582
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCN[C@@H](C)[C@@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H21N3O3S/c1-4-13-5(2)9-8(16)7(15)6-10(17-9)18-11(12-3)14-6/h5-10,13,15-16H,4H2,1-3H3,(H,12,14)/t5-,6+,7+,8-,9-,10+/m0/s1
InChIKeyWJMMMPUDTXEXHC-NLCUZPRVSA-N
XLogP-0.88
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Related Compounds

(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137137026
(3aR,5R,6R,7S,7aR)-7-fluoro-5-(1-hydroxyethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 147453692
5-(difluoromethyl)-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137060650
5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137028749
2-methylimino-5-(2,2,2-trifluoro-1-phenoxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137150579
(3aR,5S,6S,7R,7aR)-2-propylimino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 152765653
(3aR,5R,6R,7S,7aR)-5-ethyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607178
(3aS,5R,6S,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247207
1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one
CID 137098143
5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137127842
7-fluoro-5-(2-hydroxypropan-2-yl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137029806
2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136506867

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137254582) is (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is CCN[C@@H](C)[C@@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is WJMMMPUDTXEXHC-NLCUZPRVSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-4-13-5(2)9-8(16)7(15)6-10(17-9)18-11(12-3)14-6/h5-10,13,15-16H,4H2,1-3H3,(H,12,14)/t5-,6+,7+,8-,9-,10+/m0/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 275.37 g/mol, XLogP of -0.88, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137254582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).