(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride

C11H22ClN3O3S — CID 136626119

IUPAC(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNCC)O[C@@H]2S1.Cl
InChIInChI=1S/C11H21N3O3S.ClH/c1-3-12-5-6-8(15)9(16)7-10(17-6)18-11(14-7)13-4-2;/h6-10,12,15-16H,3-5H2,1-2H3,(H,13,14);1H/t6-,7-,8-,9-,10-;/m1./s1
InChIKeyPYZLDWJODXBIQC-NZKIOLFWSA-N
MW311.84 g/mol
LogP-0.45
Rot. Bonds4

About (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride

(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride (PubChem CID 136626119) has the molecular formula C11H22ClN3O3S and a molecular weight of 311.84 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride
PubChem CID136626119
Molecular FormulaC11H22ClN3O3S
Molecular Weight311.84 g/mol
Exact Mass311.11
IUPAC Name(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNCC)O[C@@H]2S1.Cl
InChIInChI=1S/C11H21N3O3S.ClH/c1-3-12-5-6-8(15)9(16)7-10(17-6)18-11(14-7)13-4-2;/h6-10,12,15-16H,3-5H2,1-2H3,(H,13,14);1H/t6-,7-,8-,9-,10-;/m1./s1
InChIKeyPYZLDWJODXBIQC-NZKIOLFWSA-N
XLogP-0.45
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride?
The IUPAC name of (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride (CID 136626119) is (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride is CC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNCC)O[C@@H]2S1.Cl.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride?
The InChIKey is PYZLDWJODXBIQC-NZKIOLFWSA-N. The full InChI is InChI=1S/C11H21N3O3S.ClH/c1-3-12-5-6-8(15)9(16)7-10(17-6)18-11(14-7)13-4-2;/h6-10,12,15-16H,3-5H2,1-2H3,(H,13,14);1H/t6-,7-,8-,9-,10-;/m1./s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride?
(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride has a molecular weight of 311.84 g/mol, XLogP of -0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride is sourced from PubChem (CID 136626119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).