AG003NI5

85-18-7 | 8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione

AG003NI5

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CAS Number	85-18-7
Catalog Number	AG003NI5(AGN-PC-0JK9N1)
Chemical Name	8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
EC Number	201-590-4
IUPAC Name	8-chloro-1,3-dimethyl-7H-purine-2,6-dione
InChI	InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChI Key	RYIGNEOBDRVTHA-UHFFFAOYSA-N
MDL Number	MFCD00005581
Molecular Formula	C7H7ClN4O2
Molecular Weight	214.6091
NSC Number	6113
SMILES	O=C(N1C)N(C)C2=C(NC(Cl)=N2)C1=O
UNII	GE2UA340FM
Synonyms	8-chlorotheophylline, 8-chlorotheophylline, sodium salt, S8CT, sodium-8-chlorotheophylline, 8-Chlorotheophylline, 85-18-7, 1,3-Dimethyl-8-chloroxanthine, 8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, Theophylline, 8-chloro-, 8-Chloro-theophylline, UNII-GE2UA340FM, NSC 6113, 8-chloro-1,3-dimethyl-7H-purine-2,6-dione, 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-, 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, 8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, EINECS 201-590-4, C7H7ClN4O2, GE2UA340FM, CHEMBL88611, CHEBI:59771, RYIGNEOBDRVTHA-UHFFFAOYSA-N, MFCD00005581, 8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione, 8-Chloro-1,3-dimethyl-3,7-dihydro-purine-2,6-dione, 8-chlortheophyllin, 8-Chloro-1,3-Dimethyl-2,6-Purinedione, 8-chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione, 8-chorotheophylline, 8-Chlorotheophyline, PubChem9682, 2uy3, AC1L1VOB, AC1Q3ZIT, EC 201-590-4, Oprea1_038673, Oprea1_741931, SCHEMBL411139, ACMC-209q50, DTXSID5043764, 1,3-dimethyl 8-chloro xanthine, NSC6113, KS-000012OA, NSC-6113, ANW-38146, BBL009700, BDBM50331852, SBB003404, STK701164, AKOS000119705, AKOS005521865, ZINC100018165, MCULE-4622251146, NE11863, VZ31020, AN-42301, L889, DB-056856, LS-149440, FT-0631394, ST45128112, 8-chloranyl-1,3-dimethyl-7H-purine-2,6-dione, AB01563382_01, A841253, SR-01000479303, SR-01000479303-1, W-104090, 1H-Purine-2, 8-chloro-3,7-dihydro-1,3-dimethyl-, 8-chloro-1,3-dimethyl-1,3-dihydropurine-2,6-dione, 8-chloro-1,3-dimethyl-3,7-dihydropurine-2,6-dione, I14-51398, 8-chloro-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione, 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #, 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl- (9CI), 8-Chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione, AldrichCPR, H33, chlortheophylline, Promethazine teoclate, C7-H7-Cl-N4-O2, CID10661, c0293, 8-Chlorotheophylline, 98% - 100G 100g,

Complexity	297
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	214.026g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	214.609g/mol
Monoisotopic Mass	214.026g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	69.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard statements	H302
Precuationary statements	P264-P270-P301+P312+P330-P501
Siginal words

Certificate of Analysis

Lot Number