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100890-94-6 | 6H-Purin-6-one, 2,8-diamino-1,9-dihydro-9-(phenylmethyl)-
CAS No: 100890-94-6 Catalog No: AG000342 MDL No:
Product Description
Catalog Number:
AG000342
Chemical Name:
6H-Purin-6-one, 2,8-diamino-1,9-dihydro-9-(phenylmethyl)-
CAS Number:
100890-94-6
Molecular Formula:
C12H12N6O
Molecular Weight:
256.2633
IUPAC Name:
2,8-diamino-9-benzyl-1H-purin-6-one
InChI:
InChI=1S/C12H12N6O/c13-11-16-9-8(10(19)17-11)15-12(14)18(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15)(H3,13,16,17,19)
InChI Key:
DPDYTYOWSIRPMB-UHFFFAOYSA-N
SMILES:
Nc1[nH]c(=O)c2c(n1)n(Cc1ccccc1)c(n2)N
NSC Number:
650999
Properties
Complexity:
392
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.107g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
256.269g/mol
Monoisotopic Mass:
256.107g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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