AG0033RO

1076-22-8 | 3-Methyl-1H-purine-2,6(3H,7H)-dione

AG0033RO

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CAS Number	1076-22-8
Catalog Number	AG0033RO(AGN-PC-09TCWJ)
Chemical Name	3-Methyl-1H-purine-2,6(3H,7H)-dione
EC Number	214-058-1
IUPAC Name	3-methyl-7H-purine-2,6-dione
InChI	InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChI Key	GMSNIKWWOQHZGF-UHFFFAOYSA-N
MDL Number	MFCD00005580
Molecular Formula	C6H6N4O2
Molecular Weight	166.1374
NSC Number	515466
SMILES	C2=NC1=C(C(NC(N1C)=O)=O)[NH]2
UNII	WS6X982OEC
Synonyms	3-methylxanthine, 3-methylxanthine, methyl-(13)C-labeled, 3-methylxanthine, monopotassium salt, 3-methylxanthine, monosodium salt, 3-Methylxanthine, 1076-22-8, 2,6-Dihydroxy-3-methylpurine, 3-Methyl-1H-purine-2,6(3H,7H)-dione, Xanthine, 3-methyl-, 3 MX, 3-methyl-7H-purine-2,6-dione, 3-METHYL XANTHINE, 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-, UNII-WS6X982OEC, 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, CCRIS 5817, 3-methyl-7H-xanthine, 3,7-Dihydro-3-methyl-1H-purine-2,6-dione, EINECS 214-058-1, MFCD00005580, CHEMBL619, NSC 515466, WS6X982OEC, CHEBI:62207, GMSNIKWWOQHZGF-UHFFFAOYSA-N, 3-Methyl-3,9-dihydro-purine-2,6-dione, 3-Methylxanthine, 97%, 3-Methyl-3,9-dihydro-1H-purine-2,6-dione, 3-methyl-1,3-dihydropurine-2,6-dione, 3-methyl-3,7(9)-dihydro-purine-2,6-dione, 3-methyl-xanthine, 3-methyl-9H-xanthine, Spectrum_001898, Theophylline Impurity B, 3-methyl-1H-purine-2,6(3H,9H)-dione, SpecPlus_000737, AC1L2EIS, AC1Q6LGD, 3-methyl-3,7-dihydro-1h-purin-2,6-dion, Spectrum2_000502, Spectrum3_001652, Spectrum4_001571, Spectrum5_001544, 3-Methylxanthine, 98%, 3-methyl-3,7-dihydro-1H-purine-2,6-dione, N(1)-demethyltheophylline, 2-oxo-3-methylhypoxanthine, AC1Q3ZJ4, ACMC-1BT43, Oprea1_233226, Oprea1_288071, BSPBio_003403, KBioGR_002122, KBioSS_002428, KSC492Q5R, BIDD:GT0266, DivK1c_006833, SCHEMBL237146, SPECTRUM1504182, SPBio_000423, ACMC-2098x5, SCHEMBL8663339, Jsp000680, 3-Methyl-3H-purine-2,6-diol, 3-methyl-9H-purine-2,6-dione, CHEBI:62208, CTK3J2858, KBio1_001777, KBio2_002422, KBio2_004990, KBio2_007558, KBio3_002623, KS-00000DPJ, DTXSID90148107, 1-METHYLXANTHINE (1-MX), BCP18161, ZERO/005108, ZINC4685854, ANW-15831, BBL012772, BDBM50001515, CCG-39565, GEO-01981, NSC515466, SBB002920, STK776266, WLN: T56 BM DN FNVMVJ F1, AKOS002272340, AKOS004120009, AKOS006221835, ZINC100459831, CS-W020049, DS-1280, LS21223, MCULE-1015315695, NSC-515466, RP22873, 3-methyl-3,7-dihydropurine-2,6-dione, 1H-Purine-2, 3,7-dihydro-3-methyl-, NCGC00095330-01, NCGC00095330-02, NCGC00178088-01, 3-Methyl-3,7-dihydro-purine-2,6-dione, AJ-51923, AN-25217, BR-72940, CJ-12209, HY-50723, SC-14084, SY031706, AB0034663, DB-040769, LS-162544, ST4105010, TC-171085, 3,9-dihydro-3-methyl-1H-purine-2,6-dione, 4CH-013701, AM20080030, FT-0616197, M2073, X8852, MFCD00005580 (98%), C16357, S-2007, 3-Methyl-3,9-dihydro-1H-purine-2,6-dione #, 3-methyl-3,9-dihydro-2H,6H-purine-2,6-dione, 076M228, A801730, I14-4637, J-505016, W-108741, 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl- (9CI), Z1741977122, 3-Methyl-3,9-dihydro-purine-2,6-dione(3-methyl xanthine), 3-Methyl-3,7-dihydro-1H-purine-2,6-dione (3-Methylxanthine), Theophylline Related Compound B, United States Pharmacopeia (USP) Reference Standard, Purine analog, 1-Methylxanthine, C6H6N4O2, 3-Methylxanthine, 98% 250mg, 3-methylxanthine, monosodium salt, C6-H6-N4-O2, CID70639, 3-methylxanthine, monopotassium salt, 3-Methylxanthine, 98% - 1G 1g, AR-1F4249, c1156, ACN-028589, CB10031, 3-methylxanthine, methyl-(13)C-labeled, 1H-Purine-2,6-dione, 3,9-dihydro-3-methyl-, 2,6-Dihydroxy-3-methylpurine; 3-Methylxanthine;, C029703, 62750-33-8,

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	-0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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