CID 124970

Ribavirin 5'-diphosphate(3-)

Structural Information

Molecular Formula
C8H14N4O11P2
SMILES
C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N
InChI
InChI=1S/C8H14N4O11P2/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(22-8)1-21-25(19,20)23-24(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H,19,20)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1
InChIKey
HWSPXPQHONXITJ-AFCXAGJDSA-N
Compound name
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

32
Patents

404.01343 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.02071 176.9
[M+Na]+ 427.00265 176.5
[M+NH4]+ 422.04725 173.9
[M+K]+ 442.97659 187.8
[M-H]- 403.00615 169.5
[M+Na-2H]- 424.98810 171.6
[M]+ 404.01288 173.2
[M]- 404.01398 173.2
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