pentakis(tributylamine) [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}(boranuidyl)phosphoryl phosphonato)oxy]phosphonate

ID: ALA2029001

Chembl Id: CHEMBL2029001

PubChem CID: 70681486

Max Phase: Preclinical

Molecular Formula: C80H165BN15O21P5

Molecular Weight: 1838.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  BP(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC

Standard InChI:  InChI=1S/C20H30BN10O21P5.5C12H27N/c21-53(36,49-56(41,42)51-54(37,38)45-1-7-11(32)13(34)19(47-7)30-5-28-9-15(22)24-3-26-17(9)30)50-57(43,44)52-55(39,40)46-2-8-12(33)14(35)20(48-8)31-6-29-10-16(23)25-4-27-18(10)31;5*1-4-7-10-13(11-8-5-2)12-9-6-3/h3-8,11-14,19-20,32-35H,1-2,21H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,22,24,26)(H2,23,25,27);5*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-;;;;;/m1...../s1

Standard InChI Key:  QPBXJIFKOMFPJE-CSMIRWGRSA-N

Alternative Forms

1. Parent:

   

   ALA2029001

   CID 70681486

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1838.97

Molecular Weight (Monoisotopic): 1838.1086

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References

1. Nahum V, Tulapurkar M, Lévesque SA, Sévigny J, Reiser G, Fischer B..  (2006)  Diadenosine and diuridine poly(borano)phosphate analogues: synthesis, chemical and enzymatic stability, and activity at P2Y1 and P2Y2 receptors.,  49  (6): [PMID:16539385] [10.1021/jm050955y]

2. Yelovitch S, Camden J, Weisman GA, Fischer B..  (2012)  Boranophosphate isoster controls P2Y-receptor subtype selectivity and metabolic stability of dinucleoside polyphosphate analogues.,  55  (1): [PMID:22107038] [10.1021/jm2013198]

Source

Source(1):

• Scientific Literature