methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate

C12H19N3O7 — CID 11631088

IUPACmethyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C12H19N3O7/c1-21-9(17)4-15-3-6(13-14-15)2-7-10(18)12(20)11(19)8(5-16)22-7/h3,7-8,10-12,16,18-20H,2,4-5H2,1H3/t7-,8+,10-,11-,12+/m0/s1
InChIKeySFMSUXKSXHNWMK-FVQWSSJJSA-N
MW317.30 g/mol
LogP-3.16
Rot. Bonds5

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

methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate (PubChem CID 11631088) has the molecular formula C12H19N3O7 and a molecular weight of 317.30 g/mol. Its IUPAC name is methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate
PubChem CID11631088
Molecular FormulaC12H19N3O7
Molecular Weight317.30 g/mol
Exact Mass317.12
IUPAC Namemethyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C12H19N3O7/c1-21-9(17)4-15-3-6(13-14-15)2-7-10(18)12(20)11(19)8(5-16)22-7/h3,7-8,10-12,16,18-20H,2,4-5H2,1H3/t7-,8+,10-,11-,12+/m0/s1
InChIKeySFMSUXKSXHNWMK-FVQWSSJJSA-N
XLogP-3.16
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-3.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate (CID 11631088) is methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate is COC(=O)Cn1cc(C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate?
The InChIKey is SFMSUXKSXHNWMK-FVQWSSJJSA-N. The full InChI is InChI=1S/C12H19N3O7/c1-21-9(17)4-15-3-6(13-14-15)2-7-10(18)12(20)11(19)8(5-16)22-7/h3,7-8,10-12,16,18-20H,2,4-5H2,1H3/t7-,8+,10-,11-,12+/m0/s1.
What are the key properties of methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate?
methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate has a molecular weight of 317.30 g/mol, XLogP of -3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 11631088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).