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164266164 molecular structure
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1,2,4-tris(acetyloxy)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentan-3-yl acetate

ChemBase ID: 210254
Molecular Formular: C25H28N4O10
Molecular Mass: 544.51062
Monoisotopic Mass: 544.18054312
SMILES and InChIs

SMILES:
c12c(nc3c(n1CC(C(C(OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)cc(c(c3)C)C)c(=O)[nH]c(=O)n2
Canonical SMILES:
CC(=O)OC(C(C(OC(=O)C)COC(=O)C)OC(=O)C)Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C
InChI:
InChI=1S/C25H28N4O10/c1-11-7-17-18(8-12(11)2)29(23-21(26-17)24(34)28-25(35)27-23)9-19(37-14(4)31)22(39-16(6)33)20(38-15(5)32)10-36-13(3)30/h7-8,19-20,22H,9-10H2,1-6H3,(H,28,34,35)
InChIKey:
VKVDYPHLGLIXAG-UHFFFAOYSA-N

Cite this record

CBID:210254 http://www.chembase.cn/molecule-210254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-tris(acetyloxy)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentan-3-yl acetate
IUPAC Traditional name
1,2,4-tris(acetyloxy)-5-{7,8-dimethyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl}pentan-3-yl acetate
PubChem SID
164266164
PubChem CID
94186

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 94186 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0369215  H Acceptors
H Donor LogD (pH = 5.5) 0.83567065 
LogD (pH = 7.4) 0.3397846  Log P 0.84796137 
Molar Refractivity 132.8744 cm3 Polarizability 50.91777 Å3
Polar Surface Area 179.33 Å2 Rotatable Bonds 13 
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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