CID 5278827

1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C8H14N3O15P3
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)O
InChI
InChI=1S/C8H14N3O15P3/c12-4-3(1-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(5(4)13)11-2-9-6(10-11)8(14)15/h2-5,7,12-13H,1H2,(H,14,15)(H,19,20)(H,21,22)(H2,16,17,18)/t3-,4-,5-,7-/m1/s1
InChIKey
YOVVWSCBFVJDPZ-FNKGTGPASA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.96378 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.97106 183.7
[M+Na]+ 507.95300 187.1
[M-H]- 483.95650 180.2
[M+NH4]+ 502.99760 183.1
[M+K]+ 523.92694 184.5
[M+H-H2O]+ 467.96104 169.8
[M+HCOO]- 529.96198 186.2
[M+CH3COO]- 543.97763 219.7
[M+Na-2H]- 505.93845 178.9
[M]+ 484.96323 168.8
[M]- 484.96433 168.8
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.