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6972-84-5 | 9-propan-2-yl-3H-purin-6-one
CAS No: 6972-84-5 Catalog No: AG005IDO MDL No:
Product Description
Catalog Number:
AG005IDO
Chemical Name:
9-propan-2-yl-3H-purin-6-one
CAS Number:
6972-84-5
Molecular Formula:
C8H10N4O
Molecular Weight:
178.1912
IUPAC Name:
9-propan-2-yl-1H-purin-6-one
InChI:
InChI=1S/C8H10N4O/c1-5(2)12-4-11-6-7(12)9-3-10-8(6)13/h3-5H,1-2H3,(H,9,10,13)
InChI Key:
GHLNFLBYBAMEHM-UHFFFAOYSA-N
SMILES:
CC(n1cnc2c1[nH]cnc2=O)C
NSC Number:
62320
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.085g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.195g/mol
Monoisotopic Mass:
178.085g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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