(2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol

C26H28BrFN8O6S — CID 166634477

IUPAC(2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIInChI=1S/C26H28BrFN8O6S/c1-40-25-22(36-8-17(31-34-36)13-2-3-15(27)16(28)4-13)24(39)20(9-37)42-26(25)43-21-11-41-10-19(23(21)38)35-7-18(32-33-35)14-5-29-12-30-6-14/h2-8,12,19-26,37-39H,9-11H2,1H3/t19-,20+,21+,22-,23+,24-,25+,26-/m0/s1
InChIKeyLTXSXUHZKARCKV-FURTUFADSA-N
MW679.53 g/mol
LogP1.26
Rot. Bonds8

About (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol

(2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol (PubChem CID 166634477) has the molecular formula C26H28BrFN8O6S and a molecular weight of 679.53 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol
PubChem CID166634477
Molecular FormulaC26H28BrFN8O6S
Molecular Weight679.53 g/mol
Exact Mass678.10
IUPAC Name(2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIInChI=1S/C26H28BrFN8O6S/c1-40-25-22(36-8-17(31-34-36)13-2-3-15(27)16(28)4-13)24(39)20(9-37)42-26(25)43-21-11-41-10-19(23(21)38)35-7-18(32-33-35)14-5-29-12-30-6-14/h2-8,12,19-26,37-39H,9-11H2,1H3/t19-,20+,21+,22-,23+,24-,25+,26-/m0/s1
InChIKeyLTXSXUHZKARCKV-FURTUFADSA-N
XLogP1.26
TPSA175.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.53
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol (CID 166634477) is (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
The InChIKey is LTXSXUHZKARCKV-FURTUFADSA-N. The full InChI is InChI=1S/C26H28BrFN8O6S/c1-40-25-22(36-8-17(31-34-36)13-2-3-15(27)16(28)4-13)24(39)20(9-37)42-26(25)43-21-11-41-10-19(23(21)38)35-7-18(32-33-35)14-5-29-12-30-6-14/h2-8,12,19-26,37-39H,9-11H2,1H3/t19-,20+,21+,22-,23+,24-,25+,26-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol has a molecular weight of 679.53 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol is sourced from PubChem (CID 166634477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).