(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(4-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C13H22N2O4S — CID 69081438

IUPAC(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(4-hydroxybut-3-enyl)-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](CCC=CO)O[C@@H]2S1
InChIInChI=1S/C13H22N2O4S/c1-3-15(2)13-14-9-11(18)10(17)8(6-4-5-7-16)19-12(9)20-13/h5,7-12,16-18H,3-4,6H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyOHXNDDQMTJCHBG-LZQZFOIKSA-N
MW302.40 g/mol
LogP0.71
Rot. Bonds4

About (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(4-hydroxybut-3-enyl)-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-(4-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69081438) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(4-hydroxybut-3-enyl)-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-(4-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69081438
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(4-hydroxybut-3-enyl)-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](CCC=CO)O[C@@H]2S1
InChIInChI=1S/C13H22N2O4S/c1-3-15(2)13-14-9-11(18)10(17)8(6-4-5-7-16)19-12(9)20-13/h5,7-12,16-18H,3-4,6H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyOHXNDDQMTJCHBG-LZQZFOIKSA-N
XLogP0.71
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(4-hydroxybut-3-enyl)-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-(4-hydroxybut-3-enyl)-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-(4-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69081438) is (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(4-hydroxybut-3-enyl)-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-(4-hydroxybut-3-enyl)-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-(4-hydroxybut-3-enyl)-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](CCC=CO)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(4-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is OHXNDDQMTJCHBG-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-3-15(2)13-14-9-11(18)10(17)8(6-4-5-7-16)19-12(9)20-13/h5,7-12,16-18H,3-4,6H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(4-hydroxybut-3-enyl)-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-(4-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 302.40 g/mol, XLogP of 0.71, 4 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-(4-hydroxybut-3-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69081438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).