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20886-69-5 | 1H-Purine-2,6-dione, 8-(1,3-benzodioxol-5-yl)-3,9-dihydro-1,3-dimethyl-
CAS No: 20886-69-5 Catalog No: AG002JY3 MDL No:
Product Description
Catalog Number:
AG002JY3
Chemical Name:
1H-Purine-2,6-dione, 8-(1,3-benzodioxol-5-yl)-3,9-dihydro-1,3-dimethyl-
CAS Number:
20886-69-5
Molecular Formula:
C14H12N4O4
Molecular Weight:
300.2695
IUPAC Name:
8-(1,3-benzodioxol-5-yl)-1,3-dimethyl-7H-purine-2,6-dione
InChI:
InChI=1S/C14H12N4O4/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)7-3-4-8-9(5-7)22-6-21-8/h3-5H,6H2,1-2H3,(H,15,16)
InChI Key:
JNBYKYZMRINSLS-UHFFFAOYSA-N
SMILES:
Cn1c2[nH]c(nc2c(=O)n(c1=O)C)c1ccc2c(c1)OCO2
NSC Number:
106219
Properties
Complexity:
501
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.086g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.274g/mol
Monoisotopic Mass:
300.086g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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