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

C23H21BrN6O8S2 — CID 155251494

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

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 155251494) has the molecular formula C23H21BrN6O8S2 and a molecular weight of 653.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-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-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 155251494
• Molecular Formula: C23H21BrN6O8S2
• Molecular Weight: 653.49 g/mol
• Exact Mass: 652.00
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Sc2cc(Br)cnc2C#N)[C@H](OC(C)=O)[C@@H](n2cc(-c3csc(=O)[nH]3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H21BrN6O8S2/c1-10(31)35-8-17-20(36-11(2)32)19(30-7-15(28-29-30)16-9-39-23(34)27-16)21(37-12(3)33)22(38-17)40-18-4-13(24)6-26-14(18)5-25/h4,6-7,9,17,19-22H,8H2,1-3H3,(H,27,34)/t17-,19+,20+,21-,22-/m1/s1
• InChIKey: URZGMELZRUCWDC-WHCFWRGISA-N
• XLogP: 2.21
• TPSA: 188.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-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-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 155251494) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-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-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-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-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2cc(Br)cnc2C#N)[C@H](OC(C)=O)[C@@H](n2cc(-c3csc(=O)[nH]3)nn2)[C@H]1OC(C)=O.

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

The InChIKey is URZGMELZRUCWDC-WHCFWRGISA-N. The full InChI is InChI=1S/C23H21BrN6O8S2/c1-10(31)35-8-17-20(36-11(2)32)19(30-7-15(28-29-30)16-9-39-23(34)27-16)21(37-12(3)33)22(38-17)40-18-4-13(24)6-26-14(18)5-25/h4,6-7,9,17,19-22H,8H2,1-3H3,(H,27,34)/t17-,19+,20+,21-,22-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 653.49 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155251494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).