chempirical

Cangrelor tetrasodium

C17H21Cl2F3N5Na4O12P3S2CAS 163706-36-3864.27 g/mol

Open in Covalent MOL file
SHNNSFFFNNNOOPO−OOPO−OClClPO−O−OOHHONa+Na+Na+Na+
AlcoholAlkyl halideEtherPhosphatePhosphonateSecondary amineSulfide

Properties

Molecular formula
C17H21Cl2F3N5Na4O12P3S2
Molar mass
864.27 g/mol
Exact mass
862.8761 Da
logP
1.33Crippen estimate
Polar surface area
255.9 Ų
H-bond donors / acceptors
7 / 14
Rotatable bonds
15
Stereocentres
R, R, S, Rin SMILES atom order

Identifiers

CAS number
163706-36-3
SMILES
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)C(Cl)(Cl)P([O-])([O-])=O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey
SUJHZJTXYWUVOS-OPKBHZIBSA-N
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);;;;/t8-,10-,11-,14-;;;;/m1..../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 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)
  • 5′-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, monoanhydride with (dichloromethylene)bis[phosphonic acid], tetrasodium salt
  • AR-C 69931MX

Work with Cangrelor tetrasodium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cangrelor163706-06-768 % similar Trisodium adenosine 5′-diphosphate2092-65-142 % similar Sodium adenosine 5′-diphosphate20398-34-942 % similar Adenosine-5′-diphosphate disodium salt16178-48-641 % similar Atp disodium987-65-541 % similar Guanosine 5′-diphosphate disodium salt7415-69-239 % similar 5′-Xanthylic acid, sodium salt (1:2)25899-70-139 % similar 5′-Gtp trisodium salt36051-31-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook