P1,P4-di-(2-iodo-5'-adenosine) P1,P4-dithio-P2,P3-chloromethylenetetraphosphate sodium salt

ID: ALA3746901

Chembl Id: CHEMBL3746901

PubChem CID: 127041004

Max Phase: Preclinical

Molecular Formula: C21H23ClI2N10Na4O16P4S2

Molecular Weight: 1152.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C21H27ClI2N10O16P4S2.4Na/c22-19(51(39,40)49-53(43,55)45-1-5-9(35)11(37)17(47-5)33-3-27-7-13(25)29-20(23)31-15(7)33)52(41,42)50-54(44,56)46-2-6-10(36)12(38)18(48-6)34-4-28-8-14(26)30-21(24)32-16(8)34;;;;/h3-6,9-12,17-19,35-38H,1-2H2,(H,39,40)(H,41,42)(H,43,55)(H,44,56)(H2,25,29,31)(H2,26,30,32);;;;/q;4*+1/p-4/t5-,6-,9-,10-,11-,12-,17-,18-,19?,53?,54?;;;;/m1..../s1

Standard InChI Key:  PEQWQHRCEWGNNV-CBYLMWCFSA-J

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1152.79

Molecular Weight (Monoisotopic): 1151.7776

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References

1. Yanachkov IB, Chang H, Yanachkova MI, Dix EJ, Berny-Lang MA, Gremmel T, Michelson AD, Wright GE, Frelinger AL..  (2016)  New highly active antiplatelet agents with dual specificity for platelet P2Y1 and P2Y12 adenosine diphosphate receptors.,  107  [PMID:26588064] [10.1016/j.ejmech.2015.10.055]

Source

Source(1):

• Scientific Literature