(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol

C16H19N3O6S — CID 172641561

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol
SMILESCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(/N=N/c2nccs2)c1
InChIInChI=1S/C16H19N3O6S/c1-8-2-3-10(9(6-8)18-19-16-17-4-5-26-16)24-15-14(23)13(22)12(21)11(7-20)25-15/h2-6,11-15,20-23H,7H2,1H3/b19-18+/t11-,12+,13+,14-,15-/m1/s1
InChIKeyYSANFCQLJLFERN-AVSNBULKSA-N
MW381.41 g/mol
LogP1.05
Rot. Bonds5

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol (PubChem CID 172641561) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol
PubChem CID172641561
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol
SMILESCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(/N=N/c2nccs2)c1
InChIInChI=1S/C16H19N3O6S/c1-8-2-3-10(9(6-8)18-19-16-17-4-5-26-16)24-15-14(23)13(22)12(21)11(7-20)25-15/h2-6,11-15,20-23H,7H2,1H3/b19-18+/t11-,12+,13+,14-,15-/m1/s1
InChIKeyYSANFCQLJLFERN-AVSNBULKSA-N
XLogP1.05
TPSA136.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10156256
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4,5-triol
CID 73084137

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol (CID 172641561) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol is Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(/N=N/c2nccs2)c1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol?
The InChIKey is YSANFCQLJLFERN-AVSNBULKSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-8-2-3-10(9(6-8)18-19-16-17-4-5-26-16)24-15-14(23)13(22)12(21)11(7-20)25-15/h2-6,11-15,20-23H,7H2,1H3/b19-18+/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol has a molecular weight of 381.41 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 172641561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).