(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

C13H17N3O4S — CID 57380757

IUPAC(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
SMILESCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(O)c3cccnc3)O[C@@H]2S1
InChIInChI=1S/C13H17N3O4S/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)/t7-,8?,9-,10+,11-,12-/m1/s1
InChIKeyXGHPTHUWHCMVBD-YKNYBDKISA-N
MW311.36 g/mol
LogP-0.75
Rot. Bonds2

About (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

(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 (PubChem CID 57380757) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57380757
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(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
SMILESCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(O)c3cccnc3)O[C@@H]2S1
InChIInChI=1S/C13H17N3O4S/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)/t7-,8?,9-,10+,11-,12-/m1/s1
InChIKeyXGHPTHUWHCMVBD-YKNYBDKISA-N
XLogP-0.75
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

US9611275, Example 42
CID 72196841
(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
(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 72198503
2-(dimethylamino)-5-[2,2,2-trifluoro-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 123297544
(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 126762058
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,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(6-methylpyridin-3-yl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 126762146
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]oxan-3-yl]acetamide
CID 67648464
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(O)c3cccnc3)O[C@@H]2S1.
What is the InChIKey of (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?
The InChIKey is XGHPTHUWHCMVBD-YKNYBDKISA-N. The full InChI is InChI=1S/C13H17N3O4S/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)/t7-,8?,9-,10+,11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 311.36 g/mol, XLogP of -0.75, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57380757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).