CID 6858194

Oxetan[2,3-c-]thymidine-5'-sodiumphosphonate

Structural Information

Molecular Formula
C11H13N2O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC3[C@@](O2)(CO3)CO[P+](=O)[O-]
InChI
InChI=1S/C11H13N2O7P/c1-6-3-13(10(15)12-9(6)14)8-2-7-11(20-8,4-18-7)5-19-21(16)17/h3,7-8H,2,4-5H2,1H3,(H,12,14,15)/t7?,8-,11-/m1/s1
InChIKey
MZFUPZCHKVFCLY-XLQYWTITSA-N
Compound name
[(1R,3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]methoxy-oxido-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.04605 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05333 158.2
[M+Na]+ 339.03527 163.7
[M-H]- 315.03877 161.2
[M+NH4]+ 334.07987 164.1
[M+K]+ 355.00921 162.9
[M+H-H2O]+ 299.04331 149.2
[M+HCOO]- 361.04425 177.7
[M+CH3COO]- 375.05990 193.9
[M+Na-2H]- 337.02072 162.8
[M]+ 316.04550 168.2
[M]- 316.04660 168.2
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.