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14798-30-2 | 1H-Purine-8-propanoic acid, 2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-
CAS No: 14798-30-2 Catalog No: AG001FC5 MDL No:
Product Description
Catalog Number:
AG001FC5
Chemical Name:
1H-Purine-8-propanoic acid, 2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-
CAS Number:
14798-30-2
Molecular Formula:
C11H14N4O4
Molecular Weight:
266.2533
IUPAC Name:
3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)propanoic acid
InChI:
InChI=1S/C11H14N4O4/c1-13-6(4-5-7(16)17)12-9-8(13)10(18)15(3)11(19)14(9)2/h4-5H2,1-3H3,(H,16,17)
InChI Key:
MNVIFUHRCHMDJY-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1nc2c(n1C)c(=O)n(c(=O)n2C)C
NSC Number:
14114
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
266.102g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
266.257g/mol
Monoisotopic Mass:
266.102g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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