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100682-44-8 | 6H-Purin-6-one, 1,9-dihydro-9-[(tetrahydro-2-methyl-4-methylene-5-oxo-2-furanyl)methyl]-
CAS No: 100682-44-8 Catalog No: AG0002LY MDL No:
Product Description
Catalog Number:
AG0002LY
Chemical Name:
6H-Purin-6-one, 1,9-dihydro-9-[(tetrahydro-2-methyl-4-methylene-5-oxo-2-furanyl)methyl]-
CAS Number:
100682-44-8
Molecular Formula:
C12H12N4O3
Molecular Weight:
260.2487
IUPAC Name:
9-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methyl]-1H-purin-6-one
InChI:
InChI=1S/C12H12N4O3/c1-7-3-12(2,19-11(7)18)4-16-6-15-8-9(16)13-5-14-10(8)17/h5-6H,1,3-4H2,2H3,(H,13,14,17)
InChI Key:
DKGIDXRLFYRRKD-UHFFFAOYSA-N
SMILES:
C=C1CC(OC1=O)(C)Cn1cnc2c1nc[nH]c2=O
NSC Number:
606495
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.091g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
260.253g/mol
Monoisotopic Mass:
260.091g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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