AG003NI0

10381-75-6 | 8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

AG003NI0

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CAS Number	10381-75-6
Catalog Number	AG003NI0(AGN-PC-0JKA8D)
Chemical Name	8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
EC Number	233-846-6
IUPAC Name	8-bromo-1,3-dimethyl-7H-purine-2,6-dione
InChI	InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChI Key	SKTFQHRVFFOHTQ-UHFFFAOYSA-N
MDL Number	MFCD00022664
Molecular Formula	C7H7BrN4O2
Molecular Weight	259.0601
NSC Number	164940
SMILES	O=C(N1C)N(C)C2=C(N=C(Br)N2)C1=O
UNII	FZG87K1MQ6
Synonyms	8-Bromotheophylline, 10381-75-6, Bromotheophylline, 8-Bromo-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione, Theophylline, 8-bromo-, UNII-FZG87K1MQ6, 8-Bromotheophyline, 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-, 8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 8-Bromo-1,3-dimethyl-3,7-dihydro-purine-2,6-dione, FZG87K1MQ6, 8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, 8-bromo-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione, CHEMBL316160, SKTFQHRVFFOHTQ-UHFFFAOYSA-N, 8-bromo-1,3-dimethyl-3,7-dihydro-1H-pyrine-2,6-dione, NCGC00167564-01, 1H-Purine-2,6-dione, 8-bromo-3,9-dihydro-1,3-dimethyl-, 8-bromo-1,3-dimethyl-7H-purine-2,6-dione, DSSTox_CID_24768, DSSTox_RID_80459, DSSTox_GSID_44768, 8-bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, CAS-10381-75-6, 8-bromo-1,3-dimethyl-1,3-dihydropurine-2,6-dione, EINECS 233-846-6, 8-bromo-theophylline, NSC 164940, AC1Q3ZHG, AC1Q3ZIP, AC1L1Y6I, Oprea1_299436, Oprea1_509676, KSC685S6R, MLS004754491, ARONIS24331, SCHEMBL237881, ACMC-20989f, Jsp000390, DTXSID7044768, AMMD00018, CTK5I5968, KS-00000FJB, Tox21_112559, ANW-14977, ANW-60462, BBL012666, BDBM50045345, CCG-19376, CP0064, MFCD00022664, NSC164940, SBB015384, STK803299, AKOS000274376, AKOS001283003, Tox21_112559_1, ZINC100005670, AM85456, GS-5727, MCULE-1062341165, NE22738, NSC-164940, VZ35733, NCGC00167564-03, NCGC00167564-04, SMR002397689, DB-040487, B3456, FT-0636693, ST50323573, Z3068, EN300-17892, 8-bromanyl-1,3-dimethyl-7H-purine-2,6-dione, W-6261, AB01300038-01, AB01300038_03, 107295-EP2298766A1, A800812, AF-399/37411012, SR-01000479300, 1H-Purine-2, 8-bromo-3,7-dihydro-1,3-dimethyl-, SR-01000479300-1, W-108837, Z57161790, 8-bromo-1,3-dimethyl-1H-purine-2,6(3H, 7H)-dione, F0807-0406, 8-bromo-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione, Predema, PAMABROM, C7H7BrN4O2, C7-H7-Br-N4-O2, CID11808, NSC14350, 8-Bromotheophylline, 97% - 1G 1g, 10357-68-3, 606-04-2,

Complexity	297
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	257.975g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	259.063g/mol
Monoisotopic Mass	257.975g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	69.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number