[(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-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-4-hydroxy-5-methyl-tetrahydrofuran-3-yl] hydrogen phosphate

ID: ALA3817920

Chembl Id: CHEMBL3817920

PubChem CID: 127048714

Max Phase: Preclinical

Molecular Formula: C40H49FN17O23P3

Molecular Weight: 1247.85

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](C)O[C@H]4n4cc(F)c(=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/C40H49FN17O23P3/c1-12-21(59)26(37(75-12)55-3-14(41)35(64)54-40(55)65)79-82(66,67)73-5-16-23(61)28(39(77-16)57-11-52-19-30(43)46-8-49-33(19)57)81-84(70,71)74-6-17-24(62)27(38(78-17)56-10-51-18-29(42)45-7-48-32(18)56)80-83(68,69)72-4-15-22(60)25(63)36(76-15)58-13(2)53-20-31(44)47-9-50-34(20)58/h3,7-12,15-17,21-28,36-39,59-63H,4-6H2,1-2H3,(H,66,67)(H,68,69)(H,70,71)(H2,42,45,48)(H2,43,46,49)(H2,44,47,50)(H,54,64,65)/t12-,15-,16-,17-,21-,22-,23-,24-,25-,26-,27-,28-,36-,37-,38-,39-/m1/s1

Standard InChI Key:  PQPFUZYINPVIOM-NVFIWHIDSA-N

Alternative Forms

1. Parent:

   

   ALA3817920

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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: 1247.85

Molecular Weight (Monoisotopic): 1247.2384

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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