(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C16H23N3O4S — CID 118122462

IUPAC(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC[C@H](OCc1cccnc1)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H23N3O4S/c1-9(22-8-10-5-4-6-17-7-10)14-13(21)12(20)11-15(23-14)24-16(18-11)19(2)3/h4-7,9,11-15,20-21H,8H2,1-3H3/t9-,11+,12+,13-,14+,15+/m0/s1
InChIKeyCSYTWXUWHAFHRZ-MMKLUXSESA-N
MW353.44 g/mol
LogP0.47
Rot. Bonds4

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

(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 118122462) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID118122462
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC[C@H](OCc1cccnc1)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H23N3O4S/c1-9(22-8-10-5-4-6-17-7-10)14-13(21)12(20)11-15(23-14)24-16(18-11)19(2)3/h4-7,9,11-15,20-21H,8H2,1-3H3/t9-,11+,12+,13-,14+,15+/m0/s1
InChIKeyCSYTWXUWHAFHRZ-MMKLUXSESA-N
XLogP0.47
TPSA87.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-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,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 118122462) is (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C[C@H](OCc1cccnc1)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is CSYTWXUWHAFHRZ-MMKLUXSESA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-9(22-8-10-5-4-6-17-7-10)14-13(21)12(20)11-15(23-14)24-16(18-11)19(2)3/h4-7,9,11-15,20-21H,8H2,1-3H3/t9-,11+,12+,13-,14+,15+/m0/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 353.44 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 118122462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).