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155814-31-6 | 1H-Purine-2,6-dione, 8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-3,7-dihydro-, (E)- (9CI)
CAS No: 155814-31-6 Catalog No: AG001O80 MDL No:
Product Description
Catalog Number:
AG001O80
Chemical Name:
1H-Purine-2,6-dione, 8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-3,7-dihydro-, (E)- (9CI)
CAS Number:
155814-31-6
Molecular Formula:
C19H20N4O4
Molecular Weight:
368.3865
IUPAC Name:
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
InChI:
InChI=1S/C19H20N4O4/c1-3-22-17-16(18(24)23(4-2)19(22)25)20-15(21-17)8-6-12-5-7-13-14(11-12)27-10-9-26-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21)/b8-6+
InChI Key:
JVLUIKOGPDMCBU-SOFGYWHQSA-N
SMILES:
CCn1c2nc([nH]c2c(=O)n(c1=O)CC)/C=C/c1ccc2c(c1)OCCO2
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
368.148g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
368.393g/mol
Monoisotopic Mass:
368.148g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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