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1688-85-3 | 1H-Purine-6,8-dione, 2-amino-7,9-dihydro-7-methyl-
CAS No: 1688-85-3 Catalog No: AG001YB5 MDL No:
Product Description
Catalog Number:
AG001YB5
Chemical Name:
1H-Purine-6,8-dione, 2-amino-7,9-dihydro-7-methyl-
CAS Number:
1688-85-3
Molecular Formula:
C6H7N5O2
Molecular Weight:
181.1521
IUPAC Name:
2-amino-7-methyl-1,9-dihydropurine-6,8-dione
InChI:
InChI=1S/C6H7N5O2/c1-11-2-3(9-6(11)13)8-5(7)10-4(2)12/h1H3,(H4,7,8,9,10,12,13)
InChI Key:
VHPXSVXJBWZORQ-UHFFFAOYSA-N
SMILES:
Nc1nc2[nH]c(=O)n(c2c(=O)[nH]1)C
NSC Number:
207864
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.06g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
181.155g/mol
Monoisotopic Mass:
181.06g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
99.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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