AG003EJ2

6136-37-4 | 1-Methyl-1H-purine-2,6(3H,7H)-dione

AG003EJ2

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CAS Number	6136-37-4
Catalog Number	AG003EJ2(AGN-PC-0WA4P0)
Chemical Name	1-Methyl-1H-purine-2,6(3H,7H)-dione
EC Number	228-108-5
IUPAC Name	1-methyl-3,7-dihydropurine-2,6-dione
InChI	InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChI Key	MVOYJPOZRLFTCP-UHFFFAOYSA-N
MDL Number	MFCD00005561
Molecular Formula	C6H6N4O2
Molecular Weight	166.1374
SMILES	O=C(N1C)NC2=C(NC=N2)C1=O
UNII	7EE8WCA32U
Synonyms	1-methylxanthine, 1-Methylxanthine, 6136-37-4, 1-Methyl-1H-purine-2,6(3H,7H)-dione, 1-Methyl-3,7-dihydro-purine-2,6-dione, Methylxanthine, Xanthine, 1-methyl-, UNII-7EE8WCA32U, 2,6-Dihydroxy-1-methylpurine, CCRIS 5816, 1-methyl-7H-xanthine, EINECS 228-108-5, 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-, 7EE8WCA32U, CHEMBL1250, 2,6 Dihydroxy-1-methylpurine, 3,7-Dihydro-1-methyl-1H-purine-2,6-dione, CHEBI:68444, MVOYJPOZRLFTCP-UHFFFAOYSA-N, MFCD00005561, 1-methyl-3,7-dihydropurine-2,6-dione, 1-methyl-3,9-dihydropurine-2,6-dione, 1-Methyl-3,7-dihydro-1H-purine-2,6-dione, 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, SMR000857247, PubChem23793, Spectrum_000233, SpecPlus_000793, Spectrum2_001195, Spectrum3_001714, Spectrum4_001810, Spectrum5_000519, 1-Methylxanthine, 98%, AC1L2Z0D, Oprea1_807160, SCHEMBL10996, BSPBio_003328, KBioGR_002423, KBioSS_000713, MLS001333143, MLS001333144, DivK1c_006889, SPECTRUM2300329, SPBio_001269, SCHEMBL9467551, SCHEMBL12037451, 1-Methyl-1H-purine-2,6-diol, BDBM82020, CTK8B5451, KBio1_001833, KBio2_000713, KBio2_003281, KBio2_005849, KBio3_002548, DTXSID30210271, HMS2233F07, HMS3371B10, KS-00000MC9, AN-666, ANW-48772, CAS_80220, CCG-38576, NSC_80220, ZINC13517144, AKOS006229655, AKOS015919510, CS-W008449, FCH2258284, GS-3924, MCULE-9373290148, RP22872, SDCCGMLS-0066848.P001, 1-Methylxanthine, >=97.0% (HPLC), NCGC00095783-01, 1-Methyl-3,9-dihydro-purine-2,6-dione, AC-28113, AJ-64022, AK-48387, BR-48387, CC-04826, 1-methyl-1,3,7-trihydropurine-2,6-dione, AB0025823, AX8059684, DB-025633, LS-162543, ST2408818, 4CH-014597, FT-0635988, M2432, ST50298911, W7363, C-1023, C16358, 1-Methyl-3,7-dihydro-1H-purine-2,6-dione #, 136M374, C-30337, 2,6- paragraph signthornoC>>u-1-(1/4)x>>uaNssE, 1-Methyl-3,9-dihydro-purine-2,6-dione(1-methyl xanthine), 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-;1-Methyl-3,7-dihydro-1H-purine-2,6-dione, Purine analog, 1-methyl xanthine, 1-methyl-xanthin, C6H6N4O2, C6-H6-N4-O2, CID80220, 1-Methylxanthine, 98% - 1G 1g, CS-O-10032, C008514, C053085, 28109-92-4,

Complexity	242
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	166.049g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	166.14g/mol
Monoisotopic Mass	166.049g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	78.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number