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161419-61-0 | 1H-Purine-2,6-dione, 3-butyl-3,9-dihydro-1-(phenylmethyl)-
CAS No: 161419-61-0 Catalog No: AG001SGB MDL No:
Product Description
Catalog Number:
AG001SGB
Chemical Name:
1H-Purine-2,6-dione, 3-butyl-3,9-dihydro-1-(phenylmethyl)-
CAS Number:
161419-61-0
Molecular Formula:
C16H18N4O2
Molecular Weight:
298.3397
IUPAC Name:
1-benzyl-3-butyl-7H-purine-2,6-dione
InChI:
InChI=1S/C16H18N4O2/c1-2-3-9-19-14-13(17-11-18-14)15(21)20(16(19)22)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H,17,18)
InChI Key:
XHLOBEVLJHFXCR-UHFFFAOYSA-N
SMILES:
CCCCn1c(=O)n(Cc2ccccc2)c(=O)c2c1[nH]cn2
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.143g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.346g/mol
Monoisotopic Mass:
298.143g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
69.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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