CID 3012035

5-(2'-thienyl)-2'-.beta.-deoxyuridine, triphosphate

Structural Information

Molecular Formula
C13H17N2O14P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=CS3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C13H17N2O14P3S/c16-8-4-11(15-5-7(10-2-1-3-33-10)12(17)14-13(15)18)27-9(8)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-3,5,8-9,11,16H,4,6H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t8-,9+,11+/m0/s1
InChIKey
BBQHGAGVLIKZQY-IQJOONFLSA-N
Compound name
[[(2R,3S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.96136 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.96864 200.0
[M+Na]+ 572.95058 208.0
[M-H]- 548.95408 199.7
[M+NH4]+ 567.99518 202.0
[M+K]+ 588.92452 203.3
[M+H-H2O]+ 532.95862 186.5
[M+HCOO]- 594.95956 204.6
[M+CH3COO]- 608.97521 230.0
[M+Na-2H]- 570.93603 198.0
[M]+ 549.96081 194.8
[M]- 549.96191 194.8
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.