CID 493839

1-(3-deoxy-2-o,4-c-methylene-5-o-(2-oxo-4h-1,3,2-benzodioxaphosphorin-2-yl)-.beta.-d-erythro-pentofuranosyl)thymine

Structural Information

Molecular Formula
C18H19N2O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3CC(O2)(CO3)COP4(=O)OCC5=CC=CC=C5O4
InChI
InChI=1S/C18H19N2O8P/c1-11-7-20(17(22)19-15(11)21)16-14-6-18(27-16,9-24-14)10-26-29(23)25-8-12-4-2-3-5-13(12)28-29/h2-5,7,14,16H,6,8-10H2,1H3,(H,19,21,22)/t14-,16-,18?,29?/m1/s1
InChIKey
VTWFGFGFFWUFNJ-NSTNWSSASA-N
Compound name
5-methyl-1-[(3R,4R)-1-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.0879 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.09518 188.6
[M+Na]+ 445.07712 197.1
[M-H]- 421.08062 196.6
[M+NH4]+ 440.12172 199.5
[M+K]+ 461.05106 199.0
[M+H-H2O]+ 405.08516 179.5
[M+HCOO]- 467.08610 204.6
[M+CH3COO]- 481.10175 198.5
[M+Na-2H]- 443.06257 189.6
[M]+ 422.08735 194.1
[M]- 422.08845 194.1
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.