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

C12H21N3O6 — CID 46885767

IUPAC(2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@@H]1O[C@H](Cn2cc(CCCO)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H21N3O6/c1-20-12-11(19)10(18)9(17)8(21-12)6-15-5-7(13-14-15)3-2-4-16/h5,8-12,16-19H,2-4,6H2,1H3/t8-,9+,10+,11-,12-/m1/s1
InChIKeyPNSGSUPKXZYUEV-YBXAARCKSA-N
MW303.32 g/mol
LogP-2.34
Rot. Bonds6

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

(2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 46885767) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
PubChem CID46885767
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@@H]1O[C@H](Cn2cc(CCCO)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H21N3O6/c1-20-12-11(19)10(18)9(17)8(21-12)6-15-5-7(13-14-15)3-2-4-16/h5,8-12,16-19H,2-4,6H2,1H3/t8-,9+,10+,11-,12-/m1/s1
InChIKeyPNSGSUPKXZYUEV-YBXAARCKSA-N
XLogP-2.34
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-2.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-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
(2R,3R,4S,5R,6R)-2-[(4-butyltriazol-1-yl)methyl]-6-methoxyoxane-3,4,5-triol
CID 46885913
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (CID 46885767) is (2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is CO[C@@H]1O[C@H](Cn2cc(CCCO)nn2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is PNSGSUPKXZYUEV-YBXAARCKSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-20-12-11(19)10(18)9(17)8(21-12)6-15-5-7(13-14-15)3-2-4-16/h5,8-12,16-19H,2-4,6H2,1H3/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 303.32 g/mol, XLogP of -2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 46885767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).