CID 135434841

Ddi-p-ribavirin

Structural Information

Molecular Formula
C18H21N8O10P
SMILES
C1=C[C@@H](O[C@@H]1COP(=O)(O)OC[C@H]2[C@@H]([C@@H]([C@H](O2)N3C=NC(=N3)C(=O)N)O)O)N4C=NC5=C4N=CNC5=O
InChI
InChI=1S/C18H21N8O10P/c19-14(29)15-23-7-26(24-15)18-13(28)12(27)9(36-18)4-34-37(31,32)33-3-8-1-2-10(35-8)25-6-22-11-16(25)20-5-21-17(11)30/h1-2,5-10,12-13,18,27-28H,3-4H2,(H2,19,29)(H,31,32)(H,20,21,30)/t8-,9-,10+,12-,13-,18-/m0/s1
InChIKey
XEYVXWUEFNRDKU-HEMWQCKWSA-N
Compound name
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.1118 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.11908 203.1
[M+Na]+ 563.10102 207.2
[M-H]- 539.10452 194.0
[M+NH4]+ 558.14562 202.4
[M+K]+ 579.07496 209.1
[M+H-H2O]+ 523.10906 187.7
[M+HCOO]- 585.11000 204.6
[M+CH3COO]- 599.12565 209.0
[M+Na-2H]- 561.08647 188.7
[M]+ 540.11125 204.5
[M]- 540.11235 204.5
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.