[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate

C23H24BrN5O7S2 — CID 139328275

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 139328275) has the molecular formula C23H24BrN5O7S2 and a molecular weight of 626.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 139328275
• Molecular Formula: C23H24BrN5O7S2
• Molecular Weight: 626.51 g/mol
• Exact Mass: 625.03
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](OC(C)=O)[C@@H](n2cc(-c3csc(C)n3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H24BrN5O7S2/c1-11-26-18(10-37-11)17-8-29(28-27-17)20-21(34-13(3)31)19(9-33-12(2)30)36-23(22(20)35-14(4)32)38-16-5-15(24)6-25-7-16/h5-8,10,19-23H,9H2,1-4H3/t19-,20+,21+,22-,23-/m1/s1
• InChIKey: AFFCPROXHKRXEY-BMXMUORJSA-N
• XLogP: 3.35
• TPSA: 144.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.51
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 139328275) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](OC(C)=O)[C@@H](n2cc(-c3csc(C)n3)nn2)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is AFFCPROXHKRXEY-BMXMUORJSA-N. The full InChI is InChI=1S/C23H24BrN5O7S2/c1-11-26-18(10-37-11)17-8-29(28-27-17)20-21(34-13(3)31)19(9-33-12(2)30)36-23(22(20)35-14(4)32)38-16-5-15(24)6-25-7-16/h5-8,10,19-23H,9H2,1-4H3/t19-,20+,21+,22-,23-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 626.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139328275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).