CID 122108

Ribavirin 5'-triphosphate

Structural Information

Molecular Formula
C8H15N4O14P3
SMILES
C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C(=O)N
InChI
InChI=1S/C8H15N4O14P3/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(24-8)1-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H,19,20)(H,21,22)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1
InChIKey
MMJOCKKLRMRSEQ-AFCXAGJDSA-N
Compound name
[[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

220
Patents

483.97977 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.98705 186.1
[M+Na]+ 506.96899 189.5
[M-H]- 482.97249 182.4
[M+NH4]+ 502.01359 185.7
[M+K]+ 522.94293 188.0
[M+H-H2O]+ 466.97703 171.9
[M+HCOO]- 528.97797 188.7
[M+CH3COO]- 542.99362 224.3
[M+Na-2H]- 504.95444 183.2
[M]+ 483.97922 173.7
[M]- 483.98032 173.7
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