CID 3012034

5-(2""-thienyl)-2', 3'-dideoxyuridine triphosphate

Structural Information

Molecular Formula
C13H17N2O13P3S
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=O)NC2=O)C3=CC=CS3
InChI
InChI=1S/C13H17N2O13P3S/c16-12-9(10-2-1-5-32-10)6-15(13(17)14-12)11-4-3-8(26-11)7-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,5-6,8,11H,3-4,7H2,(H,21,22)(H,23,24)(H,14,16,17)(H2,18,19,20)/t8-,11+/m0/s1
InChIKey
MOSIWIMWIYOVFG-GZMMTYOYSA-N
Compound name
[[(2S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.96643 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.97371 192.2
[M+Na]+ 556.95565 191.9
[M-H]- 532.95915 191.0
[M+NH4]+ 552.00025 193.6
[M+K]+ 572.92959 196.2
[M+H-H2O]+ 516.96369 179.5
[M+HCOO]- 578.96463 214.5
[M+CH3COO]- 592.98028 227.5
[M+Na-2H]- 554.94110 195.7
[M]+ 533.96588 195.3
[M]- 533.96698 195.3
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.