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

C11H20N2O4S — CID 57379575

IUPAC(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyethyl)-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](C(C)O)O[C@@H]2S1
InChIInChI=1S/C11H20N2O4S/c1-4-13(3)11-12-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h5-10,14-16H,4H2,1-3H3/t5?,6-,7-,8+,9-,10-/m1/s1
InChIKeyBRIZXRADGVHRDU-MZLYOKELSA-N
MW276.36 g/mol
LogP-0.76
Rot. Bonds2

About (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 57379575) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID57379575
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyethyl)-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](C(C)O)O[C@@H]2S1
InChIInChI=1S/C11H20N2O4S/c1-4-13(3)11-12-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h5-10,14-16H,4H2,1-3H3/t5?,6-,7-,8+,9-,10-/m1/s1
InChIKeyBRIZXRADGVHRDU-MZLYOKELSA-N
XLogP-0.76
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 57379575) is (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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](C(C)O)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is BRIZXRADGVHRDU-MZLYOKELSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-4-13(3)11-12-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h5-10,14-16H,4H2,1-3H3/t5?,6-,7-,8+,9-,10-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 276.36 g/mol, XLogP of -0.76, 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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 57379575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).