AG001UBV

163706-36-3 | 5'-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P'-(dichloromethylene)bis[phosphonic acid], sodium salt (1:1:4)

AG001UBV

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CAS Number	163706-36-3
Catalog Number	AG001UBV(AGN-PC-0Q8GRC)
Chemical Name	5'-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P'-(dichloromethylene)bis[phosphonic acid], sodium salt (1:1:4)
IUPAC Name	tetrasodium;[dichloro(phosphonato)methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
InChI	InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1
InChI Key	COWWROCHWNGJHQ-OPKBHZIBSA-J
MDL Number	MFCD14635359
Molecular Formula	C17H21Cl2F3N5Na4O12P3S2
Molecular Weight	864.2865
SMILES	O=P(C(Cl)(P([O-])([O-])=O)Cl)(OP([O-])(OC[C@H]1O[C@@H](N2C=NC3=C(NCCSC)N=C(SCCC(F)(F)F)N=C23)[C@H](O)[C@@H]1O)=O)[O-].[Na+].[Na+].[Na+].[Na+]
UNII	2144G00Y7W
Synonyms	AR C69931MX, AR-C69931MX, cangrelor, cangrelor tetrasodium, Kengreal, N(6)-(2-methylthioethyl)-2-(3,3,3-trifluoropropylthio)-5'-adenylic acid monoanhydride with dichloromethylenebis(phosphonic acid), Cangrelor tetrasodium, 163706-36-3, AR-C69931MX, UNII-2144G00Y7W, Cangrelor Tetrasodium [USAN], 2144G00Y7W, Cangrelor tetrasodium (USAN), CHEMBL1097279, ARC-69931MX, CHEBI:90836, DTXSID50167652, EX-A2384, AR-C69931, SB16789, D03361, (Dichloromethylene)diphosphonic N-(2-(methylsulfanyl)ethyl)-2-((3,3,3-trifluoropropyl)sulfanyl-5'-adenylic monoanhydride, tetrasodium salt, 5'-Adenylic acid, N-(2-(methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)-, monoanhydride with (dichloromethylene)bis(phosphonic acid), tetrasodium salt, 5'-Adenylic acid, N-(2-(methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)-, monoanhydride with(dichloromethylene)bis(phosphonic acid), tetrasodium salt, 5'-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P'-(dichloromethylene)bis[phosphonic acid], sodium salt (1:1:4), N-(2-(Methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)-5'-adenylic acid, monoanhydride with (dichloromethylene)diphosphonic acid tetrasodium salt, tetrasodium 5'-O-[({[dichloro(phosphonato)methyl]phosphinato}oxy)phosphinato]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine, Cangrelor, Kengreal, Cangrelor Tetrasodium [USAN], CID10260031,

Complexity	1110
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	862.876g/mol
Formal Charge	0
Heavy Atom Count	48
Hydrogen Bond Acceptor Count	21
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	864.274g/mol
Monoisotopic Mass	862.876g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	318A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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