AG0039RZ

212844-54-7 | 2-Chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino]-9-(1-methylethyl)-9H-purin-6-yl]amino]benzoic acid

AG0039RZ

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CAS Number	212844-54-7
Catalog Number	AG0039RZ(AGN-PC-0QXTOQ)
Chemical Name	2-Chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino]-9-(1-methylethyl)-9H-purin-6-yl]amino]benzoic acid
IUPAC Name	2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
InChI	InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
InChI Key	ZKDXRFMOHZVXSG-HNNXBMFYSA-N
MDL Number	MFCD04118312
Molecular Formula	C20H25ClN6O3
Molecular Weight	432.9039
SMILES	ClC1=C(C(=O)O)C=CC(=C1)NC1=C2N=CN(C2=NC(=N1)N[C@H](C(C)C)CO)C(C)C
Synonyms	purvalanol B, Purvalanol B, 212844-54-7, PURVALANOL, Purvalanol B(NG-95), NG 95, (2R)-2-[[6-[(3-CHLORO-4-CARBOXYPHENYL)AMINO]-9-(1-METHYLETHYL)-9H-PURIN-2-YL]AMINO]-3-METHYL-1-BUTANOL, (R)-2-chloro-4-((2-((1-hydroxy-3-methylbutan-2-yl)amino)-9-isopropyl-9H-purin-6-yl)amino)benzoic acid, CHEMBL23254, CHEBI:49840, NG-95, MFCD04118312, 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid, C20H25ClN6O3, J-502183, (R)-2-chloro-4-(2-(1-hydroxy-3-methylbutan-2-ylamino)-9-isopropyl-9H-purin-6-ylamino)benzoic acid, PVB, PurvalanolB, 2-chloro-4-[(2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl)amino]benzoic acid, 2-chloro-4-[(2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]benzoic acid, 2-Chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino]-9-(1-methylethyl)-9H-purin-6-yl]amino]benzoic acid, 2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}benzoic acid, 2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl]amino}benzoic acid, 2-chloro-4-{[2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}benzoic acid, Tocris-1581, 1v0p, Purvalanol B(NG 95), AC1L9ML5, SCHEMBL27951, BDBM7478, GTPL7806, NG95, KS-00001DAZ, EX-A354, SYN1070, HMS3268E21, HMS3676L09, ZINC582590, 3984AH, ABP000276, RS0025, AKOS024456681, ACN-029590, AM84743, CS-1714, DB02733, NCGC00025220-01, NCGC00025220-02, NCGC00025220-03, NCGC00025220-04, Purvalanol B, >=97% (HPLC), solid, AS-16225, HY-18299, AB0213798, FT-0773517, A12352, 844C547, SR-01000597589, SR-01000597589-1, BRD-K41564320-001-01-2, Benzoic acid, 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino]-9-(1-methylethyl)-9H-purin-6-yl]amino]-, D02FEI, D0WS1V, CID448991, A8565, L-751250,

Complexity	583
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	432.168g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	432.909g/mol
Monoisotopic Mass	432.168g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	125A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H320-H335
Packing Group	\N
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
Signal Words	warning
UN Code	\N

Certificate of Analysis

Lot Number