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13230-99-4 | 2H-Purine-2,8(3H)-dione, 7,9-dihydro-
CAS No: 13230-99-4 Catalog No: AG0010IP MDL No:
Product Description
Catalog Number:
AG0010IP
Chemical Name:
2H-Purine-2,8(3H)-dione, 7,9-dihydro-
CAS Number:
13230-99-4
Molecular Formula:
C5H4N4O2
Molecular Weight:
152.1109
IUPAC Name:
7,9-dihydro-3H-purine-2,8-dione
InChI:
InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)
InChI Key:
PRUGQYWGIVNHEM-UHFFFAOYSA-N
SMILES:
O=c1ncc2c([nH]1)[nH]c(=O)[nH]2
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
152.033g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
152.113g/mol
Monoisotopic Mass:
152.033g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
82.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
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