[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C22H27N5O10S — CID 24823476

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C22H27N5O10S/c1-11(28)24-19-21(36-14(4)31)20(35-13(3)30)18(10-34-12(2)29)37-22(19)27-9-17(25-26-27)15-5-7-16(8-6-15)38(23,32)33/h5-9,18-22H,10H2,1-4H3,(H,24,28)(H2,23,32,33)/t18-,19-,20-,21-,22-/m1/s1
InChIKeyOQSUEVFKDJXJHM-ZGJYDULXSA-N
MW553.55 g/mol
LogP-0.58
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 24823476) has the molecular formula C22H27N5O10S and a molecular weight of 553.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID24823476
Molecular FormulaC22H27N5O10S
Molecular Weight553.55 g/mol
Exact Mass553.15
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C22H27N5O10S/c1-11(28)24-19-21(36-14(4)31)20(35-13(3)30)18(10-34-12(2)29)37-22(19)27-9-17(25-26-27)15-5-7-16(8-6-15)38(23,32)33/h5-9,18-22H,10H2,1-4H3,(H,24,28)(H2,23,32,33)/t18-,19-,20-,21-,22-/m1/s1
InChIKeyOQSUEVFKDJXJHM-ZGJYDULXSA-N
XLogP-0.58
TPSA208.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 24823476) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is OQSUEVFKDJXJHM-ZGJYDULXSA-N. The full InChI is InChI=1S/C22H27N5O10S/c1-11(28)24-19-21(36-14(4)31)20(35-13(3)30)18(10-34-12(2)29)37-22(19)27-9-17(25-26-27)15-5-7-16(8-6-15)38(23,32)33/h5-9,18-22H,10H2,1-4H3,(H,24,28)(H2,23,32,33)/t18-,19-,20-,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 553.55 g/mol, XLogP of -0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 24823476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).