CID 473818

2',3'-didehydro-2',3'-deoxythymidine-5'-benzyl h-phosphonate

Structural Information

Molecular Formula
C17H19N2O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(O)OCC3=CC=CC=C3
InChI
InChI=1S/C17H19N2O7P/c1-12-9-19(17(21)18-16(12)20)15-8-7-14(26-15)11-25-27(22,23)24-10-13-5-3-2-4-6-13/h2-9,14-15H,10-11H2,1H3,(H,22,23)(H,18,20,21)/t14-,15+/m0/s1
InChIKey
UOURHTMQWFQXDT-LSDHHAIUSA-N
Compound name
benzyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.093 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10028 186.9
[M+Na]+ 417.08222 193.6
[M-H]- 393.08572 191.6
[M+NH4]+ 412.12682 194.2
[M+K]+ 433.05616 191.7
[M+H-H2O]+ 377.09026 175.3
[M+HCOO]- 439.09120 209.1
[M+CH3COO]- 453.10685 213.1
[M+Na-2H]- 415.06767 186.9
[M]+ 394.09245 190.8
[M]- 394.09355 190.8
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.