(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

C19H17BrF2N4O4S — CID 122443384

IUPAC(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3ccc(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C19H17BrF2N4O4S/c20-10-4-11(6-23-5-10)31-19-18(29)16(17(28)15(8-27)30-19)26-7-14(24-25-26)9-1-2-12(21)13(22)3-9/h1-7,15-19,27-29H,8H2/t15-,16+,17+,18-,19-/m1/s1
InChIKeyMXKWGIAURDSVGX-ICBNADEASA-N
MW515.34 g/mol
LogP2.15
Rot. Bonds5

About (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 122443384) has the molecular formula C19H17BrF2N4O4S and a molecular weight of 515.34 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID122443384
Molecular FormulaC19H17BrF2N4O4S
Molecular Weight515.34 g/mol
Exact Mass514.01
IUPAC Name(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3ccc(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C19H17BrF2N4O4S/c20-10-4-11(6-23-5-10)31-19-18(29)16(17(28)15(8-27)30-19)26-7-14(24-25-26)9-1-2-12(21)13(22)3-9/h1-7,15-19,27-29H,8H2/t15-,16+,17+,18-,19-/m1/s1
InChIKeyMXKWGIAURDSVGX-ICBNADEASA-N
XLogP2.15
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Related Compounds

Olitigaltin
CID 73774610
Selvigaltin
CID 122443488
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624423
(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CID 137655036
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyridin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797775
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrazin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797784
US10800804, Example SX
CID 140820580
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CID 137645144
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 166634452
(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-methyloxane-3,5-diol
CID 168272379
US10774102, Example 29
CID 122467993
US10774102, Example 27
CID 122467994

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 122443384) is (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3ccc(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is MXKWGIAURDSVGX-ICBNADEASA-N. The full InChI is InChI=1S/C19H17BrF2N4O4S/c20-10-4-11(6-23-5-10)31-19-18(29)16(17(28)15(8-27)30-19)26-7-14(24-25-26)9-1-2-12(21)13(22)3-9/h1-7,15-19,27-29H,8H2/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 515.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 122443384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).