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

C21H25BrN4O8S — CID 153411855

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

[(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 153411855) has the molecular formula C21H25BrN4O8S and a molecular weight of 573.42 g/mol. Its IUPAC name is [(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 153411855
• Molecular Formula: C21H25BrN4O8S
• Molecular Weight: 573.42 g/mol
• Exact Mass: 572.06
• IUPAC Name: [(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Sc2cncc(Br)c2)C(OC(C)=O)[C@@H](n2cc(C(C)O)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C21H25BrN4O8S/c1-10(27)16-8-26(25-24-16)18-19(32-12(3)29)17(9-31-11(2)28)34-21(20(18)33-13(4)30)35-15-5-14(22)6-23-7-15/h5-8,10,17-21,27H,9H2,1-4H3/t10?,17?,18-,19-,20?,21+/m0/s1
• InChIKey: JCHIMDLPHWMEDQ-FWAHINJYSA-N
• XLogP: 1.97
• TPSA: 151.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.42
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 153411855) is [(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cncc(Br)c2)C(OC(C)=O)[C@@H](n2cc(C(C)O)nn2)[C@H]1OC(C)=O.

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

The InChIKey is JCHIMDLPHWMEDQ-FWAHINJYSA-N. The full InChI is InChI=1S/C21H25BrN4O8S/c1-10(27)16-8-26(25-24-16)18-19(32-12(3)29)17(9-31-11(2)28)34-21(20(18)33-13(4)30)35-15-5-14(22)6-23-7-15/h5-8,10,17-21,27H,9H2,1-4H3/t10?,17?,18-,19-,20?,21+/m0/s1.

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

[(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 573.42 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 153411855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).