2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid

C19H19FN4O7 — CID 138505952

IUPAC2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)oc1C(=O)O
InChIInChI=1S/C19H19FN4O7/c1-8-16(19(28)29)31-18(21-8)17-15(27)13(14(26)12(7-25)30-17)24-6-11(22-23-24)9-3-2-4-10(20)5-9/h2-6,12-15,17,25-27H,7H2,1H3,(H,28,29)/t12-,13+,14+,15-,17-/m1/s1
InChIKeyPBKPMMOAMFJWFT-RUCLQGLUSA-N
MW434.38 g/mol
LogP0.47
Rot. Bonds5

About 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid

2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid (PubChem CID 138505952) has the molecular formula C19H19FN4O7 and a molecular weight of 434.38 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid
PubChem CID138505952
Molecular FormulaC19H19FN4O7
Molecular Weight434.38 g/mol
Exact Mass434.12
IUPAC Name2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)oc1C(=O)O
InChIInChI=1S/C19H19FN4O7/c1-8-16(19(28)29)31-18(21-8)17-15(27)13(14(26)12(7-25)30-17)24-6-11(22-23-24)9-3-2-4-10(20)5-9/h2-6,12-15,17,25-27H,7H2,1H3,(H,28,29)/t12-,13+,14+,15-,17-/m1/s1
InChIKeyPBKPMMOAMFJWFT-RUCLQGLUSA-N
XLogP0.47
TPSA163.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid with MolForge

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Related Compounds

(2S,3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 140820580
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 129261745
(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118507865
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624445
N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide
CID 142471638
(2R,5R)-2-ethyl-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-3,5-diol
CID 159878047
(2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145363367
3,4-difluoro-N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
CID 146408010
3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
CID 142471997
N-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-hydroxy-N-methylnaphthalene-2-carboxamide
CID 142471582
[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 166525711
(5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol
CID 146605337

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid (CID 138505952) is 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)oc1C(=O)O.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is PBKPMMOAMFJWFT-RUCLQGLUSA-N. The full InChI is InChI=1S/C19H19FN4O7/c1-8-16(19(28)29)31-18(21-8)17-15(27)13(14(26)12(7-25)30-17)24-6-11(22-23-24)9-3-2-4-10(20)5-9/h2-6,12-15,17,25-27H,7H2,1H3,(H,28,29)/t12-,13+,14+,15-,17-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid?
2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 434.38 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 138505952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).