(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid

C20H23N3O10S — CID 165363331

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid
SMILESCc1cc(OS(=O)(=O)O)ccc1/N=N/c1ccc(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1
InChIInChI=1S/C20H23N3O10S/c1-9-7-11(22-23-14-6-4-12(8-10(14)2)33-34(29,30)31)3-5-13(9)21-19-17(26)15(24)16(25)18(32-19)20(27)28/h3-8,15-19,21,24-26H,1-2H3,(H,27,28)(H,29,30,31)/b23-22+/t15-,16-,17+,18-,19+/m0/s1
InChIKeyKSPYKKJJZIESCX-KVCIKILCSA-N
MW497.48 g/mol
LogP1.20
Rot. Bonds7

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid (PubChem CID 165363331) has the molecular formula C20H23N3O10S and a molecular weight of 497.48 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid
PubChem CID165363331
Molecular FormulaC20H23N3O10S
Molecular Weight497.48 g/mol
Exact Mass497.11
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid
SMILESCc1cc(OS(=O)(=O)O)ccc1/N=N/c1ccc(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1
InChIInChI=1S/C20H23N3O10S/c1-9-7-11(22-23-14-6-4-12(8-10(14)2)33-34(29,30)31)3-5-13(9)21-19-17(26)15(24)16(25)18(32-19)20(27)28/h3-8,15-19,21,24-26H,1-2H3,(H,27,28)(H,29,30,31)/b23-22+/t15-,16-,17+,18-,19+/m0/s1
InChIKeyKSPYKKJJZIESCX-KVCIKILCSA-N
XLogP1.20
TPSA207.57 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500497.48
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid (CID 165363331) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid is Cc1cc(OS(=O)(=O)O)ccc1/N=N/c1ccc(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid?
The InChIKey is KSPYKKJJZIESCX-KVCIKILCSA-N. The full InChI is InChI=1S/C20H23N3O10S/c1-9-7-11(22-23-14-6-4-12(8-10(14)2)33-34(29,30)31)3-5-13(9)21-19-17(26)15(24)16(25)18(32-19)20(27)28/h3-8,15-19,21,24-26H,1-2H3,(H,27,28)(H,29,30,31)/b23-22+/t15-,16-,17+,18-,19+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid has a molecular weight of 497.48 g/mol, XLogP of 1.20, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[(2-methyl-4-sulfooxyphenyl)diazenyl]anilino]oxane-2-carboxylic acid is sourced from PubChem (CID 165363331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).