CID 6912807

(2r,3s,4r,5r)-2-[[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-5-[2-(dibutylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C36H47FN11O11PS
SMILES
CCCCN(CCCC)C1=NC2=C(C(=N1)OCCC3=CC=C(C=C3)[N+](=O)[O-])N=CN2[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=S)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5F)N6C=NC7=C(N=CN=C76)N)CO)O)O
InChI
InChI=1S/C36H47FN11O11PS/c1-3-5-12-45(13-6-4-2)36-43-32-26(33(44-36)55-14-11-20-7-9-21(10-8-20)48(52)53)42-19-47(32)35-28(51)27(50)23(58-35)16-56-60(54,61)59-29-22(15-49)57-34(24(29)37)46-18-41-25-30(38)39-17-40-31(25)46/h7-10,17-19,22-24,27-29,34-35,49-51H,3-6,11-16H2,1-2H3,(H,54,61)(H2,38,39,40)/t22-,23-,24-,27-,28-,29-,34-,35-,60?/m1/s1
InChIKey
SFTDNLQILPZNEI-KUEMDSHLSA-N
Compound name
(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-[2-(dibutylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.2899 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.29718 261.3
[M+Na]+ 914.27912 270.7
[M-H]- 890.28262 256.8
[M+NH4]+ 909.32372 264.8
[M+K]+ 930.25306 267.8
[M+H-H2O]+ 874.28716 248.5
[M+HCOO]- 936.28810 265.5
[M+CH3COO]- 950.30375 268.3
[M+Na-2H]- 912.26457 262.9
[M]+ 891.28935 293.9
[M]- 891.29045 293.9
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.