[(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,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate

ID: ALA3818262

Chembl Id: CHEMBL3818262

PubChem CID: 127052457

Max Phase: Preclinical

Molecular Formula: C40H50N17O24P3

Molecular Weight: 1245.86

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](CO)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/C40H50N17O24P3/c1-13-52-21-32(43)46-10-49-35(21)57(13)36-26(64)22(60)15(76-36)5-72-82(66,67)80-28-24(62)17(78-38(28)55-11-50-19-30(41)44-8-47-33(19)55)7-74-84(70,71)81-29-25(63)16(77-39(29)56-12-51-20-31(42)45-9-48-34(20)56)6-73-83(68,69)79-27-23(61)14(4-58)75-37(27)54-3-2-18(59)53-40(54)65/h2-3,8-12,14-17,22-29,36-39,58,60-64H,4-7H2,1H3,(H,66,67)(H,68,69)(H,70,71)(H2,41,44,47)(H2,42,45,48)(H2,43,46,49)(H,53,59,65)/t14-,15-,16-,17-,22-,23-,24-,25-,26-,27-,28-,29-,36-,37-,38-,39-/m1/s1

Standard InChI Key:  ICQXGBMDBWSOTN-KBVNVRBWSA-N

Alternative Forms

1. Parent:

   

   ALA3818262

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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: 1245.86

Molecular Weight (Monoisotopic): 1245.2427

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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