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164238369 molecular structure
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2-methyl-6-({4-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl}amino)oxane-3,4,5-triol

ChemBase ID: 182459
Molecular Formular: C19H30N2O8
Molecular Mass: 414.4501
Monoisotopic Mass: 414.20021593
SMILES and InChIs

SMILES:
C1(C(C(C(C(O1)C)O)O)O)Nc1cc(NC2C(C(C(C(O2)C)O)O)O)ccc1C
Canonical SMILES:
OC1C(Nc2ccc(c(c2)NC2OC(C)C(C(C2O)O)O)C)OC(C(C1O)O)C
InChI:
InChI=1S/C19H30N2O8/c1-7-4-5-10(20-18-16(26)14(24)12(22)8(2)28-18)6-11(7)21-19-17(27)15(25)13(23)9(3)29-19/h4-6,8-9,12-27H,1-3H3
InChIKey:
ATFIGSXEZRBADH-UHFFFAOYSA-N

Cite this record

CBID:182459 http://www.chembase.cn/molecule-182459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-6-({4-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl}amino)oxane-3,4,5-triol
IUPAC Traditional name
2-methyl-6-({4-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl}amino)oxane-3,4,5-triol
PubChem SID
164238369
PubChem CID
3796348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3796348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.046937  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.3018811 
LogD (pH = 7.4) -1.3018906  Log P -1.301881 
Molar Refractivity 103.7236 cm3 Polarizability 40.29365 Å3
Polar Surface Area 163.9 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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