CID 6335153

3'-azido-3'-deoxy-thymidine, 5'-neopentyl phosphonate

Structural Information

Molecular Formula
C15H23N5O6P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P+](=O)OCC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C15H22N5O6P/c1-9-6-20(14(22)17-13(9)21)12-5-10(18-19-16)11(26-12)7-24-27(23)25-8-15(2,3)4/h6,10-12H,5,7-8H2,1-4H3/p+1/t10-,11+,12+/m0/s1
InChIKey
ZLAQAPANTPZNOY-QJPTWQEYSA-O
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.13858 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14586 189.4
[M+Na]+ 423.12780 193.9
[M-H]- 399.13130 195.1
[M+NH4]+ 418.17240 197.6
[M+K]+ 439.10174 183.2
[M+H-H2O]+ 383.13584 185.4
[M+HCOO]- 445.13678 215.9
[M+CH3COO]- 459.15243 214.2
[M+Na-2H]- 421.11325 196.7
[M]+ 400.13803 189.7
[M]- 400.13913 189.7
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.