AG003TK0

611-59-6 | 1,7-Dimethyl-1H-purine-2,6(3H,7H)-dione

AG003TK0

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CAS Number	611-59-6
Catalog Number	AG003TK0(AGN-PC-09TCWC)
Chemical Name	1,7-Dimethyl-1H-purine-2,6(3H,7H)-dione
EC Number	210-271-9
IUPAC Name	1,7-dimethyl-3H-purine-2,6-dione
InChI	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChI Key	QUNWUDVFRNGTCO-UHFFFAOYSA-N
MDL Number	MFCD00005727
Molecular Formula	C7H8N4O2
Molecular Weight	180.1640
NSC Number	400018
SMILES	O=C(N1C)NC2=C(N(C)C=N2)C1=O
UNII	Q3565Y41V7
Synonyms	1,7-dimethylxanthine, paraxanthine, paraxanthine, 1,7-Dimethylxanthine, 611-59-6, p-Xanthine, Xanthine, 1,7-dimethyl-, 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione, 1,7-Dimethyl-1H-purine-2,6(3H,7H)-dione, UNII-Q3565Y41V7, 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-, 1,7-dimethyl-Xanthine, EINECS 210-271-9, 1,7-dimethyl-3H-purine-2,6-dione, NSC 400018, BRN 0197907, CHEMBL1158, CHEBI:25858, QUNWUDVFRNGTCO-UHFFFAOYSA-N, 2,6-Dihydroxy-1,7-dimethylpurine, 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, 1,7-Dimethyl-1H-purine-2,6-dione, Q3565Y41V7, 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, Caffeine Impurity F, Paraxanthine(72%), PubChem23157, 1 ,7-Dimethylxanthine, Spectrum2_001733, Spectrum3_000774, Spectrum4_001207, Spectrum5_001506, Lopac-D-5385, AC1L1IQ7, DSSTox_CID_30853, DSSTox_GSID_52281, Lopac0_000389, BSPBio_002448, KBioGR_001614, 5-26-13-00554 (Beilstein Handbook Reference), MLS000859929, DivK1c_000081, SCHEMBL232702, SPECTRUM2300170, SPBio_001806, AC1Q3Z22, SCHEMBL4651937, DTXSID2052281, CTK5B2779, HMS500E03, KBio1_000081, KBio3_001668, NINDS_000081, HMS2231K19, HMS3261M19, HMS3370A12, ZINC120234, Tox21_303803, Tox21_500389, BDBM50042210, CCG-39489, MFCD00005727, NSC400018, 1,7-Dimethylxanthine, ~98%, solid, AKOS015913484, ACN-036617, API0008865, CS-W017214, FCH1117944, HY-W016498, LP00389, NSC-400018, IDI1_000081, NCGC00015347-01, NCGC00015347-02, NCGC00015347-03, NCGC00015347-04, NCGC00015347-05, NCGC00015347-06, NCGC00015347-07, NCGC00093817-01, NCGC00093817-02, NCGC00093817-03, NCGC00093817-04, NCGC00261074-01, NCGC00357087-01, CAS-611-59-6, CC-03495, SMR000326790, ZB004082, AB1007446, DB-005072, Eur J Pharmacol 179: 295 (1990), LS-101275, 1H-Purine-2, 3,7-dihydro-1,7-dimethyl-, EU-0100389, FT-0632550, KS-00001872, C13747, D 5385, C-30380, SR-01000075184, 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #, SR-01000075184-1, BRD-K24084088-001-02-2, BRD-K24084088-001-06-3, I14-46941, 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl- (9CI), 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (Paraxanthine; 1,7-Dimethylxanthine), Paraxanthine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material, 1,7-Dimethyl-1H-purine-2,6-dione; 2,6-Dihydroxy-1,7-dimethylpurine; Paraxanthine; 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione, 1,7-DIMETHYL-3,7-DIHYDRO- 1H-PURINE-2,6-DIONE (Caffeine Impurity F), Pharmaceutical Secondary Standard; Certified Reference Material, InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13, Xanthine,7-dimethyl-, 1,7- Dimethylxanthine, CID4687, C7-H8-N4-O2, c1102, 3,7-dihydro-1,7-dimethyl-1H-purine-2,6- dione, C021183,

Complexity	267
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	180.065g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	180.167g/mol
Monoisotopic Mass	180.065g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	67.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P264-P270-P301+P312-P330-P501
UN Code	\N

Certificate of Analysis

Lot Number