3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile

C17H15BrN6O5S2 — CID 155251514

IUPAC3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ncc(S[C@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4csc(=O)[nH]4)nn3)[C@H]2O)cc1Br
InChIInChI=1S/C17H15BrN6O5S2/c18-8-1-7(3-20-9(8)2-19)31-16-15(27)13(14(26)12(5-25)29-16)24-4-10(22-23-24)11-6-30-17(28)21-11/h1,3-4,6,12-16,25-27H,5H2,(H,21,28)/t12-,13+,14+,15-,16-/m1/s1
InChIKeyNABQCTZBPFTOGB-LYYZXLFJSA-N
MW527.38 g/mol
LogP0.50
Rot. Bonds5

About 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile

3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 155251514) has the molecular formula C17H15BrN6O5S2 and a molecular weight of 527.38 g/mol. Its IUPAC name is 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
PubChem CID155251514
Molecular FormulaC17H15BrN6O5S2
Molecular Weight527.38 g/mol
Exact Mass525.97
IUPAC Name3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ncc(S[C@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4csc(=O)[nH]4)nn3)[C@H]2O)cc1Br
InChIInChI=1S/C17H15BrN6O5S2/c18-8-1-7(3-20-9(8)2-19)31-16-15(27)13(14(26)12(5-25)29-16)24-4-10(22-23-24)11-6-30-17(28)21-11/h1,3-4,6,12-16,25-27H,5H2,(H,21,28)/t12-,13+,14+,15-,16-/m1/s1
InChIKeyNABQCTZBPFTOGB-LYYZXLFJSA-N
XLogP0.50
TPSA170.17 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.38
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The IUPAC name of 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 155251514) is 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The canonical SMILES for 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is N#Cc1ncc(S[C@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4csc(=O)[nH]4)nn3)[C@H]2O)cc1Br.
What is the InChIKey of 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The InChIKey is NABQCTZBPFTOGB-LYYZXLFJSA-N. The full InChI is InChI=1S/C17H15BrN6O5S2/c18-8-1-7(3-20-9(8)2-19)31-16-15(27)13(14(26)12(5-25)29-16)24-4-10(22-23-24)11-6-30-17(28)21-11/h1,3-4,6,12-16,25-27H,5H2,(H,21,28)/t12-,13+,14+,15-,16-/m1/s1.
What are the key properties of 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?
3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 527.38 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 155251514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).