[(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate

C17H21N3O7 — CID 25198101

IUPAC[(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)O[C@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)nnn1Cc1ccccc1
InChIInChI=1S/C17H21N3O7/c1-9-12(18-19-20(9)7-10-5-3-2-4-6-10)16(24)27-15-13(22)11(8-21)26-17(25)14(15)23/h2-6,11,13-15,17,21-23,25H,7-8H2,1H3/t11-,13-,14-,15-,17-/m1/s1
InChIKeyUGVPDEIBFIRVFC-WDGOXLLCSA-N
MW379.37 g/mol
LogP-1.41
Rot. Bonds5

About [(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate

[(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate (PubChem CID 25198101) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate
PubChem CID25198101
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name[(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)O[C@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)nnn1Cc1ccccc1
InChIInChI=1S/C17H21N3O7/c1-9-12(18-19-20(9)7-10-5-3-2-4-6-10)16(24)27-15-13(22)11(8-21)26-17(25)14(15)23/h2-6,11,13-15,17,21-23,25H,7-8H2,1H3/t11-,13-,14-,15-,17-/m1/s1
InChIKeyUGVPDEIBFIRVFC-WDGOXLLCSA-N
XLogP-1.41
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate?
The IUPAC name of [(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate (CID 25198101) is [(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate is Cc1c(C(=O)O[C@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)nnn1Cc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate?
The InChIKey is UGVPDEIBFIRVFC-WDGOXLLCSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-9-12(18-19-20(9)7-10-5-3-2-4-6-10)16(24)27-15-13(22)11(8-21)26-17(25)14(15)23/h2-6,11,13-15,17,21-23,25H,7-8H2,1H3/t11-,13-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate?
[(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate has a molecular weight of 379.37 g/mol, XLogP of -1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 25198101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).