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

ID: ALA2059855

PubChem CID: 70696848

Max Phase: Preclinical

Molecular Formula: C42H54N20O25P4

Molecular Weight: 1362.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O[C@@H]2[C@@H](O)[C@@H](COCP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=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/C42H54N20O25P4/c43-31-19-35(51-5-47-31)59(9-55-19)39-27(67)23(63)15(81-39)1-77-13-88(68,69)85-28-24(64)16(82-40(28)60-10-56-20-32(44)48-6-52-36(20)60)2-78-14-89(70,71)86-29-25(65)18(84-41(29)61-11-57-21-33(45)49-7-53-37(21)61)4-80-91(75,76)87-30-26(66)17(3-79-90(72,73)74)83-42(30)62-12-58-22-34(46)50-8-54-38(22)62/h5-12,15-18,23-30,39-42,63-67H,1-4,13-14H2,(H,68,69)(H,70,71)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,72,73,74)/t15-,16-,17-,18-,23+,24+,25-,26-,27-,28-,29-,30-,39-,40-,41-,42-/m1/s1

Standard InChI Key:  INVQEJMMSDOWDS-FRXCFTSASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2059855

   [(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]methoxymethyl]-4

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: 1362.91

Molecular Weight (Monoisotopic): 1362.2519

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