AG00IDMN

853029-57-9 | 1H-Purine-2,6-dione,8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-

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CAS Number	853029-57-9
Catalog Number	AG00IDMN(AGN-PC-0UZPYQ)
Chemical Name	1H-Purine-2,6-dione,8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-
EC Number	922-028-0
IUPAC Name	8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
InChI	InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3
InChI Key	RCZJXCXNYGHNSR-UHFFFAOYSA-N
MDL Number	MFCD18642578
Molecular Formula	C20H17BrN6O2
Molecular Weight	453.2920
SMILES	O=C(N1CC2=NC(C)=C3C=CC=CC3=N2)N(C)C4=C(N(CC#CC)C(Br)=N4)C1=O
Synonyms	853029-57-9, 8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione, 8-Bromo-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione, RCZJXCXNYGHNSR-UHFFFAOYSA-N, 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione, 1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-1h-purine-2,6-dione, 8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione, 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione, C20H17BrN6O2, SCHEMBL3919837, DTXSID00647176, BCP11833, CS-M2881, KS-00000Q8U, MFCD18642578, ZINC72190311, AKOS016004953, KG-0209, RL05286, AC-23922, AK102434, DA-19419, SC-87057, AJ-119136, AM20090703, FT-0699074, X4789, J-519398, 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(, 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo xanthine, 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine, 1-[(4-methyl-quinazolin-2yl) methyl]-3-methyl-7-(2-butyn-1-yl)-8-Bromo-xanthine, 1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-bromoxanthine, 8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione, 1-?[(4-?Methylquinazolin-?2-?yl)?methyl]?-?3-?methyl-?7-?(2-?butyn-?1-?yl)?-?8-?bromoxanthine, 1H-Purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-, 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 8-bromo-7-(but-2-ynyl)-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione, ACN-028590,

Complexity	735
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	452.06g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	453.3g/mol
Monoisotopic Mass	452.06g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	84.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

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