(2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol

C13H23N3O5 — CID 46885913

IUPAC(2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol
SMILESCCCCc1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C13H23N3O5/c1-3-4-5-8-6-16(15-14-8)7-9-10(17)11(18)12(19)13(20-2)21-9/h6,9-13,17-19H,3-5,7H2,1-2H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyKNTURHIMZNAWEO-KSSYENDESA-N
MW301.34 g/mol
LogP-0.93
Rot. Bonds6

About (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 46885913) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol
PubChem CID46885913
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name(2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol
SMILESCCCCc1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C13H23N3O5/c1-3-4-5-8-6-16(15-14-8)7-9-10(17)11(18)12(19)13(20-2)21-9/h6,9-13,17-19H,3-5,7H2,1-2H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyKNTURHIMZNAWEO-KSSYENDESA-N
XLogP-0.93
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
CID 118722980
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-(4-heptyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16105896
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16105897
(2S,3S,4R)-3,4-dihydroxy-2-(4-tetracosyl-1H-1,2,3-triazol-1-yl)octadecyl, alpha-D-galactopyranoside
CID 16105907
(2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46885378
Methyl-3-deoxy-3-(4-propyl-1H-[1,2,3]-triazol-1-yl)-1-thio-beta-D-galactopyranoside
CID 11522330
Triazolyl galactoside
CID 11631088
2-Hydroxymethyl-6-methylsulfanyl-4-(4-propyl-[1,2,3]triazol-1-yl)-tetrahydro-pyran-3,5-diol
CID 44387729
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16105905
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-(4-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16105906
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol
CID 25169526
4-Hexyl-1-|A-D-ribofuranosyl-1H-1,2,3-triazole
CID 44444752

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol (CID 46885913) is (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol is CCCCc1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is KNTURHIMZNAWEO-KSSYENDESA-N. The full InChI is InChI=1S/C13H23N3O5/c1-3-4-5-8-6-16(15-14-8)7-9-10(17)11(18)12(19)13(20-2)21-9/h6,9-13,17-19H,3-5,7H2,1-2H3/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 301.34 g/mol, XLogP of -0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 46885913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).