methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate

C13H17N5O8 — CID 53483731

IUPACmethyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)nn1
InChIInChI=1S/C13H17N5O8/c1-24-13(23)5-2-18(17-14-5)3-7-15-16-12(26-7)11-10(22)9(21)8(20)6(4-19)25-11/h2,6,8-11,19-22H,3-4H2,1H3/t6-,8-,9+,10-,11-/m1/s1
InChIKeyHTZVRZSSWAHATL-WVTGURRWSA-N
MW371.31 g/mol
LogP-2.99
Rot. Bonds5

About methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate

methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate (PubChem CID 53483731) has the molecular formula C13H17N5O8 and a molecular weight of 371.31 g/mol. Its IUPAC name is methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate
PubChem CID53483731
Molecular FormulaC13H17N5O8
Molecular Weight371.31 g/mol
Exact Mass371.11
IUPAC Namemethyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)nn1
InChIInChI=1S/C13H17N5O8/c1-24-13(23)5-2-18(17-14-5)3-7-15-16-12(26-7)11-10(22)9(21)8(20)6(4-19)25-11/h2,6,8-11,19-22H,3-4H2,1H3/t6-,8-,9+,10-,11-/m1/s1
InChIKeyHTZVRZSSWAHATL-WVTGURRWSA-N
XLogP-2.99
TPSA186.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 5-2.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate
CID 175676997
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[1-(2-methoxyethyl)triazol-4-yl]oxane-3,4,5-triol
CID 56838624
methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate
CID 134972129
methyl 1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103882297
1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 91934062
methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate
CID 103107997
sodium 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 46232679
methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate
CID 71732471
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103107644
N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
CID 102399262
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate (CID 53483731) is methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate is COC(=O)c1cn(Cc2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)nn1.
What is the InChIKey of methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is HTZVRZSSWAHATL-WVTGURRWSA-N. The full InChI is InChI=1S/C13H17N5O8/c1-24-13(23)5-2-18(17-14-5)3-7-15-16-12(26-7)11-10(22)9(21)8(20)6(4-19)25-11/h2,6,8-11,19-22H,3-4H2,1H3/t6-,8-,9+,10-,11-/m1/s1.
What are the key properties of methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate?
methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 371.31 g/mol, XLogP of -2.99, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 53483731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).