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
1
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]+ 572.15004 213.2
[M+Na]+ 594.13198 217.4
[M-H]- 570.13548 204.2
[M+NH4]+ 589.17658 212.4
[M+K]+ 610.10592 216.4
[M+H-H2O]+ 554.14002 198.6
[M+HCOO]- 616.14096 214.6
[M+CH3COO]- 630.15661 218.9
[M+Na-2H]- 592.11743 204.6
[M]+ 571.14221 214.0
[M]- 571.14331 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.