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

0
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

No patent data available for this compound.