5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol

C13H17N3O3S2 — CID 137153910

IUPAC5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/NC2C(S1)SC(C(O)c1cccnc1)C(O)C2O
InChIInChI=1S/C13H17N3O3S2/c1-14-13-16-7-9(18)10(19)11(20-12(7)21-13)8(17)6-3-2-4-15-5-6/h2-5,7-12,17-19H,1H3,(H,14,16)
InChIKeyREQZJMOBRFKGGT-UHFFFAOYSA-N
MW327.43 g/mol
LogP-0.03
Rot. Bonds2

About 5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol

5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137153910) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137153910
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/NC2C(S1)SC(C(O)c1cccnc1)C(O)C2O
InChIInChI=1S/C13H17N3O3S2/c1-14-13-16-7-9(18)10(19)11(20-12(7)21-13)8(17)6-3-2-4-15-5-6/h2-5,7-12,17-19H,1H3,(H,14,16)
InChIKeyREQZJMOBRFKGGT-UHFFFAOYSA-N
XLogP-0.03
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-((R)-2,2,2-trifluoro-1-((6-methylpyridin-3-yl)methoxy)ethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol
CID 137003652
2-Methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137024728
(3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137137034
(3aR,5R,6S,7R,7aR)-5-[hydroxy(pyridin-3-yl)methyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57380757
(3aR,5R,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol
CID 74222371
(3aR,5R,6S,7R,7aR)-5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136406568
[(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol
CID 136506904
(3aR,5R,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136596516
(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136969015
2-Methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
CID 137064142
(3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol
CID 137207319
(3aR,5R,6S,7R,7aR)-2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 144377864

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137153910) is 5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol is C/N=C1/NC2C(S1)SC(C(O)c1cccnc1)C(O)C2O.
What is the InChIKey of 5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is REQZJMOBRFKGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-14-13-16-7-9(18)10(19)11(20-12(7)21-13)8(17)6-3-2-4-15-5-6/h2-5,7-12,17-19H,1H3,(H,14,16).
What are the key properties of 5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 327.43 g/mol, XLogP of -0.03, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137153910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).