CID 135508739

[(2r,3r,4r,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(2r,3s,4r,5r)-5-[2-(dibutylamino)-6-oxo-1h-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

Structural Information

Molecular Formula
C28H40FN10O11P
SMILES
CCCCN(CCCC)C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4F)N5C=NC6=C5N=C(NC6=O)N)CO)O)O
InChI
InChI=1S/C28H40FN10O11P/c1-3-5-7-37(8-6-4-2)28-34-22-17(24(44)36-28)32-12-39(22)26-19(42)18(41)14(49-26)10-47-51(45,46)50-20-13(9-40)48-25(15(20)29)38-11-31-16-21(38)33-27(30)35-23(16)43/h11-15,18-20,25-26,40-42H,3-10H2,1-2H3,(H,45,46)(H,34,36,44)(H3,30,33,35,43)/t13-,14-,15-,18-,19-,20-,25-,26-/m1/s1
InChIKey
GBDTXEGANQSOBK-CDWFGRLNSA-N
Compound name
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-[2-(dibutylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.25995 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.26723 243.5
[M+Na]+ 765.24917 248.6
[M-H]- 741.25267 234.0
[M+NH4]+ 760.29377 243.0
[M+K]+ 781.22311 248.1
[M+H-H2O]+ 725.25721 228.8
[M+HCOO]- 787.25815 244.3
[M+CH3COO]- 801.27380 247.7
[M+Na-2H]- 763.23462 231.1
[M]+ 742.25940 250.0
[M]- 742.26050 250.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.