(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-(((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-(((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)-3-hydroxytetrahydrofuran-2-yl)methoxy)methyl)(hydroxy)phosphoryloxy)-3-hydroxytetrahydrofuran-2-yl)methoxy)methyl)(hydroxy)phosphoryloxy)-3-hydroxytetrahydrofuran-2-yl)methoxy)methylphosphonic acid

ID: ALA2059858

PubChem CID: 70682195

Max Phase: Preclinical

Molecular Formula: C43H56N20O25P4

Molecular Weight: 1376.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@@H](O)[C@@H](COCP(=O)(O)O[C@@H]3[C@@H](O)[C@@H](COCP(=O)(O)O[C@@H]4[C@@H](O)[C@@H](COCP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C43H56N20O25P4/c44-32-20-36(52-5-48-32)60(9-56-20)40-28(68)24(64)19(82-40)4-81-92(76,77)88-31-27(67)18(85-43(31)63-12-59-23-35(47)51-8-55-39(23)63)3-80-15-91(74,75)87-30-26(66)17(84-42(30)62-11-58-22-34(46)50-7-54-38(22)62)2-79-14-90(72,73)86-29-25(65)16(1-78-13-89(69,70)71)83-41(29)61-10-57-21-33(45)49-6-53-37(21)61/h5-12,16-19,24-31,40-43,64-68H,1-4,13-15H2,(H,72,73)(H,74,75)(H,76,77)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,47,51,55)(H2,69,70,71)/t16-,17-,18-,19-,24-,25+,26+,27+,28-,29-,30-,31-,40-,41-,42-,43-/m1/s1

Standard InChI Key:  CGBBVDOQYQYUTK-HBSXBLBQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2059858

   [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyp

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: 1376.93

Molecular Weight (Monoisotopic): 1376.2676

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Páv O, Panova N, Snášel J, Zborníková E, Rosenberg I..  (2012)  Activation of human RNase L by 2'- and 5'-O-methylphosphonate-modified oligoadenylates.,  22  (1): [PMID:22169265] [10.1016/j.bmcl.2011.11.040]

Source

Source(1):

• Scientific Literature