[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-8-methyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate

ID: ALA3818726

Chembl Id: CHEMBL3818726

PubChem CID: 127048355

Max Phase: Preclinical

Molecular Formula: C41H51N20O22P3

Molecular Weight: 1268.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C41H51N20O22P3/c1-13-57-21-33(45)49-9-53-37(21)61(13)39-25(66)22(63)15(78-39)3-74-85(70,71)82-28-24(65)17(80-40(28)59-11-55-19-31(43)47-7-51-35(19)59)5-76-86(72,73)83-29-23(64)16(79-41(29)60-12-56-20-32(44)48-8-52-36(20)60)4-75-84(68,69)81-27-14(2-62)77-38(26(27)67)58-10-54-18-30(42)46-6-50-34(18)58/h6-12,14-17,22-29,38-41,62-67H,2-5H2,1H3,(H,68,69)(H,70,71)(H,72,73)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)/t14-,15-,16-,17-,22-,23-,24-,25-,26-,27-,28-,29-,38-,39-,40-,41-/m1/s1

Standard InChI Key:  BRIHAACKPPOGFX-LIRFIBJLSA-N

Alternative Forms

1. Parent:

   

   ALA3818726

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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: 1268.90

Molecular Weight (Monoisotopic): 1268.2700

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References

1. Kitamura Y, Kito S, Nakashima R, Tanaka K, Nagaoka K, Kitade Y..  (2016)  Doxifluridine-conjugated 2-5A analog shows strong RNase L activation ability and tumor suppressive effect.,  24  (16): [PMID:27364610] [10.1016/j.bmc.2016.06.033]

Source

Source(1):

• Scientific Literature