(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C11H18N2O5S — CID 90310508

IUPAC(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCOC1CN(C2=N[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3S2)C1
InChIInChI=1S/C11H18N2O5S/c1-17-5-2-13(3-5)11-12-7-9(16)8(15)6(4-14)18-10(7)19-11/h5-10,14-16H,2-4H2,1H3/t6-,7-,8+,9-,10-/m1/s1
InChIKeyXSEKDFRDEGMLRO-HOTMZDKISA-N
MW290.34 g/mol
LogP-1.77
Rot. Bonds2

About (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 90310508) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID90310508
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCOC1CN(C2=N[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3S2)C1
InChIInChI=1S/C11H18N2O5S/c1-17-5-2-13(3-5)11-12-7-9(16)8(15)6(4-14)18-10(7)19-11/h5-10,14-16H,2-4H2,1H3/t6-,7-,8+,9-,10-/m1/s1
InChIKeyXSEKDFRDEGMLRO-HOTMZDKISA-N
XLogP-1.77
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Related Compounds

(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152366
(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085558
(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71502766
5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 77138828
(5R,6S,7R)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153276
(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152108
2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71153347
(5R,6S,7R,7aR)-2-heptyl-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 101088188
(5R,6S,7R)-2-butyl-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153252
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 24808478
(3aR,5R,6S,7R,7aR)-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 67205143
N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]but-2-enamide
CID 78046962

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 90310508) is (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is COC1CN(C2=N[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3S2)C1.
What is the InChIKey of (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is XSEKDFRDEGMLRO-HOTMZDKISA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-17-5-2-13(3-5)11-12-7-9(16)8(15)6(4-14)18-10(7)19-11/h5-10,14-16H,2-4H2,1H3/t6-,7-,8+,9-,10-/m1/s1.
What are the key properties of (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 290.34 g/mol, XLogP of -1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 90310508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).