CID 24737742

Inarigivir soproxil

Structural Information

Molecular Formula
C25H34N7O13PS
SMILES
CC(C)OC(=O)OCSP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O[C@@H]4[C@H](O[C@H]([C@@H]4OC)N5C=CC(=O)NC5=O)CO
InChI
InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1
InChIKey
CJCYTUJOSMYXLE-JDLSZIHUSA-N
Compound name
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

356
Patents

703.1673 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.17458 232.9
[M+Na]+ 726.15652 238.5
[M-H]- 702.16002 226.6
[M+NH4]+ 721.20112 233.4
[M+K]+ 742.13046 234.4
[M+H-H2O]+ 686.16456 218.9
[M+HCOO]- 748.16550 235.1
[M+CH3COO]- 762.18115 238.9
[M+Na-2H]- 724.14197 226.8
[M]+ 703.16675 241.8
[M]- 703.16785 241.8
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