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
3
Annotation Hits

4
References

517
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.