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100516-90-3 | 2,6,7(1H)-Pteridinetrione, 3,5-dihydro-
CAS No: 100516-90-3 Catalog No: AG00028J MDL No:
Product Description
Catalog Number:
AG00028J
Chemical Name:
2,6,7(1H)-Pteridinetrione, 3,5-dihydro-
CAS Number:
100516-90-3
Molecular Formula:
C6H4N4O3
Molecular Weight:
180.1210
IUPAC Name:
5,8-dihydro-1H-pteridine-2,6,7-trione
InChI:
InChI=1S/C6H4N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1H,(H,8,11)(H2,7,9,10,12,13)
InChI Key:
YTQVBDVNLXWPPV-UHFFFAOYSA-N
SMILES:
O=c1[nH]cc2c([nH]1)nc(=O)c(=O)[nH]2
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.028g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
180.123g/mol
Monoisotopic Mass:
180.028g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
99.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.8
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