CID 49866943

2'-o-[1-ethyl-1h-imidazol)] thymidine-5'-monophosphate

Structural Information

Molecular Formula
C15H21N4O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCN3C=CN=C3
InChI
InChI=1S/C15H21N4O9P/c1-9-6-19(15(22)17-13(9)21)14-12(26-5-4-18-3-2-16-8-18)11(20)10(28-14)7-27-29(23,24)25/h2-3,6,8,10-12,14,20H,4-5,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1
InChIKey
WIDKIMZIZVKQGR-HKUMRIAESA-N
Compound name
[(2R,3R,4R,5R)-3-hydroxy-4-(2-imidazol-1-ylethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.1046 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11188 191.4
[M+Na]+ 455.09382 196.8
[M-H]- 431.09732 191.9
[M+NH4]+ 450.13842 194.9
[M+K]+ 471.06776 196.1
[M+H-H2O]+ 415.10186 180.8
[M+HCOO]- 477.10280 207.9
[M+CH3COO]- 491.11845 216.9
[M+Na-2H]- 453.07927 187.7
[M]+ 432.10405 194.5
[M]- 432.10515 194.5
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.