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

C17H18BrN5O4S2 — CID 139328168

IUPAC(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cncc(Br)c4)O[C@H](CO)[C@@H]3O)nn2)cs1
InChIInChI=1S/C17H18BrN5O4S2/c1-8-20-12(7-28-8)11-5-23(22-21-11)14-15(25)13(6-24)27-17(16(14)26)29-10-2-9(18)3-19-4-10/h2-5,7,13-17,24-26H,6H2,1H3/t13-,14+,15+,16-,17-/m1/s1
InChIKeyUQIQKTGRGJCQQJ-DRRXZNNHSA-N
MW500.40 g/mol
LogP1.64
Rot. Bonds5

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

(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol (PubChem CID 139328168) has the molecular formula C17H18BrN5O4S2 and a molecular weight of 500.40 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
PubChem CID139328168
Molecular FormulaC17H18BrN5O4S2
Molecular Weight500.40 g/mol
Exact Mass499.00
IUPAC Name(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cncc(Br)c4)O[C@H](CO)[C@@H]3O)nn2)cs1
InChIInChI=1S/C17H18BrN5O4S2/c1-8-20-12(7-28-8)11-5-23(22-21-11)14-15(25)13(6-24)27-17(16(14)26)29-10-2-9(18)3-19-4-10/h2-5,7,13-17,24-26H,6H2,1H3/t13-,14+,15+,16-,17-/m1/s1
InChIKeyUQIQKTGRGJCQQJ-DRRXZNNHSA-N
XLogP1.64
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol (CID 139328168) is (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol is Cc1nc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cncc(Br)c4)O[C@H](CO)[C@@H]3O)nn2)cs1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is UQIQKTGRGJCQQJ-DRRXZNNHSA-N. The full InChI is InChI=1S/C17H18BrN5O4S2/c1-8-20-12(7-28-8)11-5-23(22-21-11)14-15(25)13(6-24)27-17(16(14)26)29-10-2-9(18)3-19-4-10/h2-5,7,13-17,24-26H,6H2,1H3/t13-,14+,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 500.40 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 139328168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).