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
4
Annotation Hits

2
References

763
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.