(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H22N4O6 — CID 153319118

IUPAC(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCc1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)C(O)C3O)nn2)cc1
InChIInChI=1S/C16H22N4O6/c17-5-9-1-3-11(4-2-9)20-6-10(18-19-20)8-25-16-15(24)14(23)13(22)12(7-21)26-16/h1-4,6,12-16,21-24H,5,7-8,17H2/t12-,13-,14?,15?,16-/m1/s1
InChIKeyDCFQSUBLCYHYTE-BKAAIYKLSA-N
MW366.37 g/mol
LogP-1.96
Rot. Bonds6

About (2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 153319118) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID153319118
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCc1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)C(O)C3O)nn2)cc1
InChIInChI=1S/C16H22N4O6/c17-5-9-1-3-11(4-2-9)20-6-10(18-19-20)8-25-16-15(24)14(23)13(22)12(7-21)26-16/h1-4,6,12-16,21-24H,5,7-8,17H2/t12-,13-,14?,15?,16-/m1/s1
InChIKeyDCFQSUBLCYHYTE-BKAAIYKLSA-N
XLogP-1.96
TPSA156.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 102393206
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
(2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44610848
3',6'-dihydroxy-5-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 122390094
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 122203978
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol
CID 53390628
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CID 102593926
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide
CID 86579654

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 153319118) is (2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is NCc1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)C(O)C3O)nn2)cc1.
What is the InChIKey of (2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DCFQSUBLCYHYTE-BKAAIYKLSA-N. The full InChI is InChI=1S/C16H22N4O6/c17-5-9-1-3-11(4-2-9)20-6-10(18-19-20)8-25-16-15(24)14(23)13(22)12(7-21)26-16/h1-4,6,12-16,21-24H,5,7-8,17H2/t12-,13-,14?,15?,16-/m1/s1.
What are the key properties of (2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 366.37 g/mol, XLogP of -1.96, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 153319118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).