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708-79-2 | 1-Methyl-1H-purine-2,6,8(3H,7H,9H)-trione
CAS No: 708-79-2 Catalog No: AG003EJ1 MDL No:
Product Description
Catalog Number:
AG003EJ1
Chemical Name:
1-Methyl-1H-purine-2,6,8(3H,7H,9H)-trione
CAS Number:
708-79-2
Molecular Formula:
C6H6N4O3
Molecular Weight:
182.1368
IUPAC Name:
1-methyl-7,9-dihydro-3H-purine-2,6,8-trione
InChI:
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
InChI Key:
QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES:
O=c1[nH]c2c([nH]1)c(=O)n(c(=O)[nH]2)C
EC Number:
211-905-7
UNII:
2WS4HQ639J
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.044g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
182.139g/mol
Monoisotopic Mass:
182.044g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
90.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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