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101072-02-0 | 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(2-oxobutyl)-
CAS No: 101072-02-0 Catalog No: AG0003N2 MDL No:
Product Description
Catalog Number:
AG0003N2
Chemical Name:
1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(2-oxobutyl)-
CAS Number:
101072-02-0
Molecular Formula:
C10H11BrN4O3
Molecular Weight:
315.1233
IUPAC Name:
8-bromo-3-methyl-7-(2-oxobutyl)purine-2,6-dione
InChI:
InChI=1S/C10H11BrN4O3/c1-3-5(16)4-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h3-4H2,1-2H3,(H,13,17,18)
InChI Key:
XSDVPKLXNVLWKU-UHFFFAOYSA-N
SMILES:
CCC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.001g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.127g/mol
Monoisotopic Mass:
314.001g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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