(2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol

C21H27N3O4 — CID 40533213

IUPAC(2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol
SMILESCc1ccc(/N=N/c2cc(C)c(C)cc2N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1C
InChIInChI=1S/C21H27N3O4/c1-11-5-6-15(7-12(11)2)23-24-17-9-14(4)13(3)8-16(17)22-21-20(27)19(26)18(25)10-28-21/h5-9,18-22,25-27H,10H2,1-4H3/b24-23+/t18-,19-,20+,21-/m1/s1
InChIKeyJBNSPOAEDLTUGT-OWVIKCAUSA-N
MW385.46 g/mol
LogP3.19
Rot. Bonds4

About (2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol

(2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol (PubChem CID 40533213) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol
PubChem CID40533213
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol
SMILESCc1ccc(/N=N/c2cc(C)c(C)cc2N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1C
InChIInChI=1S/C21H27N3O4/c1-11-5-6-15(7-12(11)2)23-24-17-9-14(4)13(3)8-16(17)22-21-20(27)19(26)18(25)10-28-21/h5-9,18-22,25-27H,10H2,1-4H3/b24-23+/t18-,19-,20+,21-/m1/s1
InChIKeyJBNSPOAEDLTUGT-OWVIKCAUSA-N
XLogP3.19
TPSA106.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol
CID 163171285
2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 2848735
(2R,3R,4S,5S,6R)-2-methyl-6-[4-methyl-2-[(4-methylphenyl)diazenyl]anilino]oxane-3,4,5-triol
CID 124766881
N-[4-acetamido-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]phenyl]acetamide
CID 7122436
(3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 22887314
(2R,3S,4R,5R)-2-(4-hydroxyanilino)oxane-3,4,5-triol
CID 7452610
(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
(3,4-dimethylphenyl)-methyldiazene;ethane
CID 91109897
(2R,3R,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728370
4-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonamide
CID 131843395
(2S,3R,4R,5R)-2-[3-[hydroxy(oxido)amino]anilino]oxane-3,4,5-triol
CID 163181390
(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 1361039

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol (CID 40533213) is (2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol is Cc1ccc(/N=N/c2cc(C)c(C)cc2N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1C.
What is the InChIKey of (2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol?
The InChIKey is JBNSPOAEDLTUGT-OWVIKCAUSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-11-5-6-15(7-12(11)2)23-24-17-9-14(4)13(3)8-16(17)22-21-20(27)19(26)18(25)10-28-21/h5-9,18-22,25-27H,10H2,1-4H3/b24-23+/t18-,19-,20+,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol?
(2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol has a molecular weight of 385.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol is sourced from PubChem (CID 40533213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).