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83636-88-8 | 1-(Ethyl-3-carboxypropyl)-3,7-dimethylxanthine
CAS No: 83636-88-8 Catalog No: AG0056VK MDL No:
Product Description
Catalog Number:
AG0056VK
Chemical Name:
1-(Ethyl-3-carboxypropyl)-3,7-dimethylxanthine
CAS Number:
83636-88-8
Molecular Formula:
C13H18N4O4
Molecular Weight:
294.3064
IUPAC Name:
ethyl 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate
InChI:
InChI=1S/C13H18N4O4/c1-4-21-9(18)6-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
InChI Key:
QKFRLVCLKWZGIU-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCCn1c(=O)c2n(C)cnc2n(c1=O)C
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.133g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.311g/mol
Monoisotopic Mass:
294.133g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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