CID 5271813

({[(2s,4r,5r)-5-(3-carbamoyl-2-oxohydropyrazinyl)-4-hydroxyoxolan-2-yl]methyl}phosphinyloxy)(hydroxyphosphoryl) dihydrogen phosphate

Structural Information

Molecular Formula
C10H16N3O14P3
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=CN=C(C2=O)C(=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C10H16N3O14P3/c11-8(15)7-9(16)13(2-1-12-7)10-6(14)3-5(25-10)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,10,14H,3-4H2,(H2,11,15)(H,20,21)(H,22,23)(H2,17,18,19)/t5-,6+,10+/m0/s1
InChIKey
YNKDUVIXYPJMMK-BAJZRUMYSA-N
Compound name
[[(2S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.98453 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.99181 188.7
[M+Na]+ 517.97375 192.5
[M-H]- 493.97725 186.4
[M+NH4]+ 513.01835 188.9
[M+K]+ 533.94769 187.4
[M+H-H2O]+ 477.98179 174.7
[M+HCOO]- 539.98273 191.9
[M+CH3COO]- 553.99838 228.4
[M+Na-2H]- 515.95920 192.8
[M]+ 494.98398 180.0
[M]- 494.98508 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.