CID 6912808

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

Structural Information

Molecular Formula
C28H31FN11O11PS
SMILES
C1=CC(=CC=C1CCOC2=NC(=NC3=C2N=CN3[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)N)[N+](=O)[O-]
InChI
InChI=1S/C28H31FN11O11PS/c29-16-21(14(7-41)49-26(16)38-10-34-17-22(30)32-9-33-23(17)38)51-52(46,53)48-8-15-19(42)20(43)27(50-15)39-11-35-18-24(39)36-28(31)37-25(18)47-6-5-12-1-3-13(4-2-12)40(44)45/h1-4,9-11,14-16,19-21,26-27,41-43H,5-8H2,(H,46,53)(H2,30,32,33)(H2,31,36,37)/t14-,15-,16-,19-,20-,21-,26-,27-,52?/m1/s1
InChIKey
DDXHHTUHMABCSZ-ZXZZOMANSA-N
Compound name
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.1647 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.17198 242.6
[M+Na]+ 802.15392 251.8
[M-H]- 778.15742 236.9
[M+NH4]+ 797.19852 245.8
[M+K]+ 818.12786 251.1
[M+H-H2O]+ 762.16196 230.4
[M+HCOO]- 824.16290 247.0
[M+CH3COO]- 838.17855 250.2
[M+Na-2H]- 800.13937 242.1
[M]+ 779.16415 272.7
[M]- 779.16525 272.7
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.