CID 6912809

(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-(isobutylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C32H39FN11O11PS
SMILES
CC(C)CNC1=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/C32H39FN11O11PS/c1-15(2)9-35-32-40-28-22(29(41-32)51-8-7-16-3-5-17(6-4-16)44(48)49)39-14-43(28)31-24(47)23(46)19(54-31)11-52-56(50,57)55-25-18(10-45)53-30(20(25)33)42-13-38-21-26(34)36-12-37-27(21)42/h3-6,12-15,18-20,23-25,30-31,45-47H,7-11H2,1-2H3,(H,50,57)(H2,34,36,37)(H,35,40,41)/t18-,19-,20-,23-,24-,25-,30-,31-,56?/m1/s1
InChIKey
JXCZXJWYBQIKCK-DNGZWBDHSA-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-(2-methylpropylamino)-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

835.2273 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.23458 251.7
[M+Na]+ 858.21652 260.8
[M-H]- 834.22002 246.9
[M+NH4]+ 853.26112 255.1
[M+K]+ 874.19046 259.1
[M+H-H2O]+ 818.22456 239.1
[M+HCOO]- 880.22550 256.0
[M+CH3COO]- 894.24115 259.1
[M+Na-2H]- 856.20197 252.7
[M]+ 835.22675 284.0
[M]- 835.22785 284.0
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.