(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol

C12H21N3O4S — CID 11522330

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol
SMILESCCCc1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)nn1
InChIInChI=1S/C12H21N3O4S/c1-3-4-7-5-15(14-13-7)9-10(17)8(6-16)19-12(20-2)11(9)18/h5,8-12,16-18H,3-4,6H2,1-2H3/t8-,9+,10+,11-,12+/m1/s1
InChIKeyBPLPAEXIUKSCIA-IIRVCBMXSA-N
MW303.38 g/mol
LogP-0.43
Rot. Bonds5

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol (PubChem CID 11522330) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol
PubChem CID11522330
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol
SMILESCCCc1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)nn1
InChIInChI=1S/C12H21N3O4S/c1-3-4-7-5-15(14-13-7)9-10(17)8(6-16)19-12(20-2)11(9)18/h5,8-12,16-18H,3-4,6H2,1-2H3/t8-,9+,10+,11-,12+/m1/s1
InChIKeyBPLPAEXIUKSCIA-IIRVCBMXSA-N
XLogP-0.43
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46885378
(2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol
CID 46885913
(2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol
CID 11588522
2-Hydroxymethyl-6-methylsulfanyl-4-(4-propyl-[1,2,3]triazol-1-yl)-tetrahydro-pyran-3,5-diol
CID 44387729
4-[4-(1-Hydroxy-cyclohexyl)-[1,2,3]triazol-1-yl]-2-hydroxymethyl-6-methylsulfanyl-tetrahydro-pyran-3,5-diol
CID 44387772
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-((1-((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl)-1H-1,2,3-triazol-4-yl)methylthio)-tetrahydro-2H-pyran-3,4,5-triol
CID 44587045
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(2-hydroxypropyl)triazol-1-yl]oxane-3,4,5-triol
CID 46885376
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(1-hydroxypropyl)triazol-1-yl]oxane-3,4,5-triol
CID 46885377
(2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
CID 46885767
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)triazol-1-yl]oxane-3,4,5-triol
CID 46885979
(2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46885980
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol
CID 46929382

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol (CID 11522330) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol is CCCc1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)nn1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol?
The InChIKey is BPLPAEXIUKSCIA-IIRVCBMXSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-3-4-7-5-15(14-13-7)9-10(17)8(6-16)19-12(20-2)11(9)18/h5,8-12,16-18H,3-4,6H2,1-2H3/t8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol has a molecular weight of 303.38 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol is sourced from PubChem (CID 11522330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).