CID 135508736

2'fdapsrg(n^2nphth)

Structural Information

Molecular Formula
C31H32FN10O9PS
SMILES
C1=CC=C2C(=C1)C=CC=C2CNC3=NC4=C(C(=O)N3)N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=S)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6F)N7C=NC8=C(N=CN=C87)N)CO)O)O
InChI
InChI=1S/C31H32FN10O9PS/c32-19-24(17(9-43)49-29(19)41-12-37-20-25(33)35-11-36-26(20)41)51-52(47,53)48-10-18-22(44)23(45)30(50-18)42-13-38-21-27(42)39-31(40-28(21)46)34-8-15-6-3-5-14-4-1-2-7-16(14)15/h1-7,11-13,17-19,22-24,29-30,43-45H,8-10H2,(H,47,53)(H2,33,35,36)(H2,34,39,40,46)/t17-,18-,19-,22-,23-,24-,29-,30-,52?/m1/s1
InChIKey
HAZNLYUVDZPNQQ-XTLKOXDOSA-N
Compound name
9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-(naphthalen-1-ylmethylamino)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.1796 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.18688 241.0
[M+Na]+ 793.16882 251.1
[M-H]- 769.17232 233.3
[M+NH4]+ 788.21342 243.0
[M+K]+ 809.14276 249.2
[M+H-H2O]+ 753.17686 227.0
[M+HCOO]- 815.17780 244.3
[M+CH3COO]- 829.19345 247.6
[M+Na-2H]- 791.15427 229.9
[M]+ 770.17905 259.5
[M]- 770.18015 259.5
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.