2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid

C16H19N3O8 — CID 164614408

IUPAC2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C16H19N3O8/c20-6-11-13(23)14(24)15(25)16(27-11)19-5-10(17-18-19)8-1-3-9(4-2-8)26-7-12(21)22/h1-5,11,13-16,20,23-25H,6-7H2,(H,21,22)/t11-,13-,14+,15+,16+/m1/s1
InChIKeyVNMVFUPWRMITBP-VMMWWAARSA-N
MW381.34 g/mol
LogP-1.62
Rot. Bonds6

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

2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid (PubChem CID 164614408) has the molecular formula C16H19N3O8 and a molecular weight of 381.34 g/mol. Its IUPAC name is 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid
PubChem CID164614408
Molecular FormulaC16H19N3O8
Molecular Weight381.34 g/mol
Exact Mass381.12
IUPAC Name2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C16H19N3O8/c20-6-11-13(23)14(24)15(25)16(27-11)19-5-10(17-18-19)8-1-3-9(4-2-8)26-7-12(21)22/h1-5,11,13-16,20,23-25H,6-7H2,(H,21,22)/t11-,13-,14+,15+,16+/m1/s1
InChIKeyVNMVFUPWRMITBP-VMMWWAARSA-N
XLogP-1.62
TPSA167.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

Methanol Triazol Ethyl Phenyl 1o-Alpha-D-Mannopyranoside
CID 57339139
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 57399085
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenoxyphenyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 137637568
(2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155514282
(2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155516439
methyl 2-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate
CID 164609010
methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate
CID 164609427
ethyl 5-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]pentanoate
CID 164609633
ethyl 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoate
CID 164612017
ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate
CID 164612742
ethyl 7-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoate
CID 164613781
2-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid
CID 164615250

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid (CID 164614408) is 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid?
The InChIKey is VNMVFUPWRMITBP-VMMWWAARSA-N. The full InChI is InChI=1S/C16H19N3O8/c20-6-11-13(23)14(24)15(25)16(27-11)19-5-10(17-18-19)8-1-3-9(4-2-8)26-7-12(21)22/h1-5,11,13-16,20,23-25H,6-7H2,(H,21,22)/t11-,13-,14+,15+,16+/m1/s1.
What are the key properties of 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid?
2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid has a molecular weight of 381.34 g/mol, XLogP of -1.62, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 164614408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).