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

C12H21N3O6 — CID 46885912

IUPAC(2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCCC(O)c1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C12H21N3O6/c1-3-7(16)6-4-15(14-13-6)5-8-9(17)10(18)11(19)12(20-2)21-8/h4,7-12,16-19H,3,5H2,1-2H3/t7?,8-,9+,10+,11-,12-/m1/s1
InChIKeyRMIYJQYCYMISTI-KJHLGYONSA-N
MW303.32 g/mol
LogP-1.82
Rot. Bonds5

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

(2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 46885912) 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-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
PubChem CID46885912
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCCC(O)c1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C12H21N3O6/c1-3-7(16)6-4-15(14-13-6)5-8-9(17)10(18)11(19)12(20-2)21-8/h4,7-12,16-19H,3,5H2,1-2H3/t7?,8-,9+,10+,11-,12-/m1/s1
InChIKeyRMIYJQYCYMISTI-KJHLGYONSA-N
XLogP-1.82
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (CID 46885912) is (2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is CCC(O)c1cn(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-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is RMIYJQYCYMISTI-KJHLGYONSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-3-7(16)6-4-15(14-13-6)5-8-9(17)10(18)11(19)12(20-2)21-8/h4,7-12,16-19H,3,5H2,1-2H3/t7?,8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[[4-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 303.32 g/mol, XLogP of -1.82, 5 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-(1-hydroxypropyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 46885912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).