AG00DLEI

52248-03-0 | 5'-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-Adenosine tosylate

AG00DLEI

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CAS Number	52248-03-0
Catalog Number	AG00DLEI(AGN-PC-0SCGVY)
Chemical Name	5'-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-Adenosine tosylate
IUPAC Name	[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;4-methylbenzenesulfonate
InChI	InChI=1S/C15H22N6O5S.C7H8O3S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10)/t7-,8+,10+,11+,14+,27?;/m0./s1
InChI Key	VHPOFDUCFKOUHV-XKGORWRGSA-N
MDL Number	MFCD00063498
Molecular Formula	C22H30N6O8S2
Molecular Weight	570.6390
SMILES	O[C@@H]([C@H]([C@H](N1C=NC2=C1N=CN=C2N)O3)O)[C@H]3C[S+](CC[C@H](N)C(O)=O)C.[O-]S(=O)(C4=CC=C(C)C=C4)=O
Synonyms	Ademetionine, AdoMet, FO 1561, FO-1561, FO1561, Gumbaral, S Adenosyl L Methionine, S Adenosylmethionine, S Adenosylmethionine Sulfate Tosylate, S Amet, S-Adenosyl-L-Methionine, S-Adenosylmethionine, S-Adenosylmethionine Sulfate Tosylate, SAM-e, Samyr, 52248-03-0, AdoMet, 5'-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-Adenosine tosylate, S-(5'-Adenosyl)-L-methionine p-toluenesulfonate salt, SAMe, ((S)-3-Amino-3-carboxypropyl)(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(methyl)sulfonium 4-methylbenzenesulfonate, S-Adenosyl-L-methionine tosylate, SAM p-toluenesulfonate salt, DTXSID40436187, C22H30N6O8S2, C15H23N6O5S.C7H7O3S, MFCD00063498, 5'-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-Adenosinetosylate, AKOS015919772, S-(5'-Adenosyl)-L-methionine tosylate, AS-19152, BR-80045, AB0025270, AX8022365, W6703, X4863, S-3079, C-33281, J-010755, R,S-(5'-Adenosyl)-L-methionine p-toluenesulfonate salt, S-(5'-Adenosyl)-L-methionine p-toluenesulfonate, >=85% (HPCE), S-Adenosyl-L-methionine-d3(S-methyl-d3) tetra(p-Toluenesulfonate) Salt, S-(5 inverted exclamation marka-Adenosyl)-L-methionine p-toluenesulfonate salt, [(3S)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium 4-methylbenzene-1-sulfonate, Ademetionine, S-Adenosyl-DL-methionine, Ademetionine [USAN:INN], UNII-7LP2MPO46S, Methionine, S-adenosyl-, DL-, C15H22N6O5S, C15-H22-N6-O5-S, CID10153079, 17176-17-9, 71914-80-2,

Complexity	726
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	570.157g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	570.636g/mol
Monoisotopic Mass	570.157g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	249A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P260-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number