(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C10H18N2O4S — CID 59153288

IUPAC(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C10H18N2O4S/c1-3-12(2)10-11-6-8(15)7(14)5(4-13)16-9(6)17-10/h5-9,13-15H,3-4H2,1-2H3/t5-,6-,7-,8-,9-/m1/s1
InChIKeyJFKXPYCYZANQTG-JGKVKWKGSA-N
MW262.33 g/mol
LogP-1.15
Rot. Bonds2

About (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 59153288) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-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-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID59153288
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C10H18N2O4S/c1-3-12(2)10-11-6-8(15)7(14)5(4-13)16-9(6)17-10/h5-9,13-15H,3-4H2,1-2H3/t5-,6-,7-,8-,9-/m1/s1
InChIKeyJFKXPYCYZANQTG-JGKVKWKGSA-N
XLogP-1.15
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-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-[ethyl(methyl)amino]-5-(hydroxymethyl)-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-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 59153288) is (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-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-[ethyl(methyl)amino]-5-(hydroxymethyl)-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-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is JFKXPYCYZANQTG-JGKVKWKGSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-3-12(2)10-11-6-8(15)7(14)5(4-13)16-9(6)17-10/h5-9,13-15H,3-4H2,1-2H3/t5-,6-,7-,8-,9-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 262.33 g/mol, XLogP of -1.15, 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-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 59153288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).