CID 448381

2'-deoxyuridine 5'-alpha,beta-imido-triphosphate

Structural Information

Molecular Formula
C9H16N3O13P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1
InChIKey
XZLLMTSKYYYJLH-SHYZEUOFSA-N
Compound name
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

466.9896 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.99688 184.5
[M+Na]+ 489.97882 188.6
[M-H]- 465.98232 181.3
[M+NH4]+ 485.02342 184.5
[M+K]+ 505.95276 184.1
[M+H-H2O]+ 449.98686 170.7
[M+HCOO]- 511.98780 187.6
[M+CH3COO]- 526.00345 220.8
[M+Na-2H]- 487.96427 187.6
[M]+ 466.98905 174.0
[M]- 466.99015 174.0
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