CID 16728452

3'-azido-3'-deoxythymidine 5'-(hexylamino)carbonylphosphonate

Structural Information

Molecular Formula
C17H27N6O7P
SMILES
CCCCCCNC(=O)P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C17H27N6O7P/c1-3-4-5-6-7-19-17(26)31(27,28)29-10-13-12(21-22-18)8-14(30-13)23-9-11(2)15(24)20-16(23)25/h9,12-14H,3-8,10H2,1-2H3,(H,19,26)(H,27,28)(H,20,24,25)/t12-,13+,14+/m0/s1
InChIKey
HEZHNMCLFFQILY-BFHYXJOUSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(hexylcarbamoyl)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.16788 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17516 201.4
[M+Na]+ 481.15710 203.6
[M-H]- 457.16060 205.1
[M+NH4]+ 476.20170 206.3
[M+K]+ 497.13104 197.6
[M+H-H2O]+ 441.16514 193.9
[M+HCOO]- 503.16608 227.7
[M+CH3COO]- 517.18173 232.2
[M+Na-2H]- 479.14255 205.4
[M]+ 458.16733 201.8
[M]- 458.16843 201.8
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.