CID 468367

Bis(3'-deoxy-2',3'-didehydrothymidin-5'-o-yl)-2-cyanoethyl phosphate

Structural Information

Molecular Formula
C23H26N5O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(OCCC#N)OC[C@H]3C=C[C@H](O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C23H26N5O10P/c1-14-10-27(22(31)25-20(14)29)18-6-4-16(37-18)12-35-39(33,34-9-3-8-24)36-13-17-5-7-19(38-17)28-11-15(2)21(30)26-23(28)32/h4-7,10-11,16-19H,3,9,12-13H2,1-2H3,(H,25,29,31)(H,26,30,32)/t16-,17+,18+,19-,39?
InChIKey
NKYKNHHZQWBOFL-ZAAXHYBOSA-N
Compound name
2-cyanoethyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.1417 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.14898 212.7
[M+Na]+ 586.13092 219.1
[M-H]- 562.13442 215.7
[M+NH4]+ 581.17552 209.5
[M+K]+ 602.10486 217.8
[M+H-H2O]+ 546.13896 193.2
[M+HCOO]- 608.13990 225.9
[M+CH3COO]- 622.15555 251.4
[M+Na-2H]- 584.11637 207.4
[M]+ 563.14115 213.2
[M]- 563.14225 213.2
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.