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

C19H29N3O6 — CID 44610848

IUPAC(2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCc2cn(C34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H29N3O6/c23-8-14-15(24)16(25)17(26)18(28-14)27-9-13-7-22(21-20-13)19-4-10-1-11(5-19)3-12(2-10)6-19/h7,10-12,14-18,23-26H,1-6,8-9H2/t10?,11?,12?,14-,15-,16+,17-,18-,19?/m1/s1
InChIKeyYMTIZUWZNWSOJS-WLTUMFKKSA-N
MW395.46 g/mol
LogP-0.48
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 44610848) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID44610848
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name(2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCc2cn(C34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H29N3O6/c23-8-14-15(24)16(25)17(26)18(28-14)27-9-13-7-22(21-20-13)19-4-10-1-11(5-19)3-12(2-10)6-19/h7,10-12,14-18,23-26H,1-6,8-9H2/t10?,11?,12?,14-,15-,16+,17-,18-,19?/m1/s1
InChIKeyYMTIZUWZNWSOJS-WLTUMFKKSA-N
XLogP-0.48
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(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,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153319118
(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,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
(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102450681
(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
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
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)triazol-1-yl]oxyoxane-3,4,5-triol
CID 132546103
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(5-hydroxy-2-pyridinyl)methoxy]oxane-3,4,5-triol
CID 102593926
N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71467188
(2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102282426
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
CID 53466618

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 44610848) is (2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OCc2cn(C34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YMTIZUWZNWSOJS-WLTUMFKKSA-N. The full InChI is InChI=1S/C19H29N3O6/c23-8-14-15(24)16(25)17(26)18(28-14)27-9-13-7-22(21-20-13)19-4-10-1-11(5-19)3-12(2-10)6-19/h7,10-12,14-18,23-26H,1-6,8-9H2/t10?,11?,12?,14-,15-,16+,17-,18-,19?/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 395.46 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 44610848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).