CID 504581

Desulfurized inarigivir

Structural Information

Molecular Formula
C20H26N7O11P
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(N=CN=C54)N)O
InChI
InChI=1S/C20H26N7O11P/c1-34-16-15(10(5-28)37-19(16)26-3-2-12(30)25-20(26)31)38-39(32,33)35-6-11-9(29)4-13(36-11)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,32,33)(H2,21,22,23)(H,25,30,31)/t9-,10+,11+,13+,15+,16+,19+/m0/s1
InChIKey
MWKYEOGPKCULOQ-LTONJGMGSA-N
Compound name
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

571.14276 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.150036 213.2
[M+Na]+ 594.131978 217.4
[M-H]- 570.135484 204.2
[M+NH4]+ 589.176583 212.4
[M+K]+ 610.105918 216.4
[M+H-H2O]+ 554.140020 198.6
[M+HCOO]- 616.140961 214.6
[M+CH3COO]- 630.156611 218.9
[M+Na-2H]- 592.117426 204.6
[M]+ 571.14221142 214.0
[M]- 571.14330858 214.0
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

No patent data available for this compound.