AG01DUBD

408531-05-5 | 9-Acetyl-1,9-dihydro-6H-purin-6-one

AG01DUBD

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CAS Number	408531-05-5
Catalog Number	AG01DUBD(AGN-PC-0WOMVN)
Chemical Name	9-Acetyl-1,9-dihydro-6H-purin-6-one
IUPAC Name	9-acetyl-5H-purin-6-one
InChI	InChI=1S/C7H6N4O2/c1-4(12)11-3-10-5-6(11)8-2-9-7(5)13/h2-3,5H,1H3
InChI Key	GGPNCAAIVPEVQZ-UHFFFAOYSA-N
MDL Number	MFCD21336555
Molecular Formula	C7H6N4O2
Molecular Weight	178.1481
SMILES	O=C1N=CNC2=C1N=CN2C(C)=O
Synonyms	9-acetyl-1,9-dihydro-6H-purin-6-one, 408531-05-5,

Complexity	369
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	178.049g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	178.151g/mol
Monoisotopic Mass	178.049g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	74.5A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	-1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H315-H319
Packing Group	\N
Precautionary statements	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
UN Code	\N

Certificate of Analysis

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