((2R,3R,4R,5R)-5-(6-amino-7H-purin-7-yl)-4-((((2R,3R,4R,5R)-5-(6-amino-7H-purin-7-yl)-4-((((2R,3R,4R,5R)-5-(6-amino-7H-purin-7-yl)-4-((((2R,3S,4R,5R)-5-(6-amino-7H-purin-7-yl)-4-hydroxy-3-(pivaloyloxymethoxy)tetrahydrofuran-2-yl)methoxy)oxidophosphoryloxy)-3-(pivaloyloxymethoxy)tetrahydrofuran-2-yl)methoxy)oxidophosphoryloxy)-3-(pivaloyloxymethoxy)tetrahydrofuran-2-yl)methoxy)oxidophosphoryloxy)-3-(pivaloyloxymethoxy)tetrahydrofuran-2-yl)methyl hydrogen triphosphate

ID: ALA2414865

PubChem CID: 73356728

Max Phase: Preclinical

Molecular Formula: C64H92N20O39P6

Molecular Weight: 1951.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)OCO[C@H]1[C@@H](O)[C@H](n2cnc3ncnc(N)c32)O[C@@H]1COP(=O)(O)O[C@@H]1[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)O[C@@H]2[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)O[C@@H]3[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4ncnc(N)c43)O[C@H]2n2cnc3ncnc(N)c32)O[C@H]1n1cnc2ncnc(N)c21

Standard InChI:  InChI=1S/C64H92N20O39P6/c1-61(2,3)57(86)107-25-103-38-29(115-53(37(38)85)81-21-77-49-33(81)45(65)69-17-73-49)13-111-125(93,94)119-42-39(104-26-108-58(87)62(4,5)6)30(116-54(42)82-22-78-50-34(82)46(66)70-18-74-50)14-112-126(95,96)120-43-40(105-27-109-59(88)63(7,8)9)31(117-55(43)83-23-79-51-35(83)47(67)71-19-75-51)15-113-127(97,98)121-44-41(106-28-110-60(89)64(10,11)12)32(16-114-128(99,100)123-129(101,102)122-124(90,91)92)118-56(44)84-24-80-52-36(84)48(68)72-20-76-52/h17-24,29-32,37-44,53-56,85H,13-16,25-28H2,1-12H3,(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H2,65,69,73)(H2,66,70,74)(H2,67,71,75)(H2,68,72,76)(H2,90,91,92)/t29-,30-,31-,32-,37-,38-,39-,40-,41-,42-,43-,44-,53-,54-,55-,56-/m1/s1

Standard InChI Key:  ZGZOHSWPKRSAKP-IJPNEKOLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2414865

   [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]

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: 1951.39

Molecular Weight (Monoisotopic): 1950.4256

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. Thillier Y, Stevens SK, Moy C, Taylor J, Vasseur JJ, Beigelman L, Debart F..  (2013)  Solid-phase synthesis of 5'-triphosphate 2'-5'-oligoadenylates analogs with 3'-O-biolabile groups and their evaluation as RNase L activators and antiviral drugs.,  21  (17): [PMID:23810677] [10.1016/j.bmc.2013.06.008]

Source

Source(1):

• Scientific Literature