((2R,3R,4R,5R)-4-((((2R,3R,4R,5R)-4-((((2R,3R,4R,5R)-4-((((2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate

ID: ALA3819183

Chembl Id: CHEMBL3819183

PubChem CID: 127050308

Max Phase: Preclinical

Molecular Formula: C40H51N17O27P4

Molecular Weight: 1325.84

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](COP(=O)(O)O)O[C@H]4n4ccc(=O)[nH]c4=O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C40H51N17O27P4/c1-13-52-21-32(43)46-10-49-35(21)57(13)36-26(63)22(59)14(78-36)5-75-86(68,69)83-28-24(61)17(81-38(28)55-11-50-19-30(41)44-8-47-33(19)55)7-77-88(72,73)84-29-25(62)16(80-39(29)56-12-51-20-31(42)45-9-48-34(20)56)6-76-87(70,71)82-27-23(60)15(4-74-85(65,66)67)79-37(27)54-3-2-18(58)53-40(54)64/h2-3,8-12,14-17,22-29,36-39,59-63H,4-7H2,1H3,(H,68,69)(H,70,71)(H,72,73)(H2,41,44,47)(H2,42,45,48)(H2,43,46,49)(H,53,58,64)(H2,65,66,67)/t14-,15-,16-,17-,22-,23-,24-,25-,26-,27-,28-,29-,36-,37-,38-,39-/m1/s1

Standard InChI Key:  NYTXDEAGAFCXMY-KBVNVRBWSA-N

Alternative Forms

1. Parent:

   

   ALA3819183

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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: 1325.84

Molecular Weight (Monoisotopic): 1325.2091

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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