CID 16728455

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

Structural Information

Molecular Formula
C16H27N7O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(=O)NCC[N+](C)(C)C)O)N=[N+]=[N-]
InChI
InChI=1S/C16H26N7O7P/c1-10-8-22(15(25)19-14(10)24)13-7-11(20-21-17)12(30-13)9-29-31(27,28)16(26)18-5-6-23(2,3)4/h8,11-13H,5-7,9H2,1-4H3,(H2-,18,19,24,25,26,27,28)/p+1/t11-,12+,13+/m0/s1
InChIKey
HXLQAIBCIHEUSJ-YNEHKIRRSA-O
Compound name
2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]carbonylamino]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.17096 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.17824 195.2
[M+Na]+ 483.16018 197.2
[M-H]- 459.16368 200.9
[M+NH4]+ 478.20478 235.0
[M+K]+ 499.13412 187.1
[M+H-H2O]+ 443.16822 191.0
[M+HCOO]- 505.16916 257.8
[M+CH3COO]- 519.18481 228.5
[M+Na-2H]- 481.14563 206.8
[M]+ 460.17041 193.6
[M]- 460.17151 193.6
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.