CID 6912016

Inarigivir

Structural Information

Molecular Formula
C20H26N7O10PS
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(N=CN=C54)N)O
InChI
InChI=1S/C20H26N7O10PS/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31)/t9-,10+,11+,13+,15+,16+,19+,38?/m0/s1
InChIKey
LYMICVBGNUEHGE-FUQPUAIBSA-N
Compound name
1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

678
Patents

587.11993 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.12721 218.3
[M+Na]+ 610.10915 224.8
[M-H]- 586.11265 210.1
[M+NH4]+ 605.15375 218.6
[M+K]+ 626.08309 222.5
[M+H-H2O]+ 570.11719 204.6
[M+HCOO]- 632.11813 220.6
[M+CH3COO]- 646.13378 224.8
[M+Na-2H]- 608.09460 210.1
[M]+ 587.11938 224.4
[M]- 587.12048 224.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe