CID 3010236

3'-azido-3'-deoxythymidine 5'-(ethyl)(phenylethylaminocarbonyl)phosphonate

Structural Information

Molecular Formula
C21H27N6O7P
SMILES
CCOP(=O)(C(=O)NCCC1=CC=CC=C1)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-]
InChI
InChI=1S/C21H27N6O7P/c1-3-32-35(31,21(30)23-10-9-15-7-5-4-6-8-15)33-13-17-16(25-26-22)11-18(34-17)27-12-14(2)19(28)24-20(27)29/h4-8,12,16-18H,3,9-11,13H2,1-2H3,(H,23,30)(H,24,28,29)/t16-,17+,18+,35?/m0/s1
InChIKey
OYWVDXFKMZSDKT-IYKQBRMZSA-N
Compound name
1-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]-N-(2-phenylethyl)formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

506.16788 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.17516 212.7
[M+Na]+ 529.15710 214.1
[M-H]- 505.16060 220.6
[M+NH4]+ 524.20170 215.4
[M+K]+ 545.13104 208.1
[M+H-H2O]+ 489.16514 203.2
[M+HCOO]- 551.16608 240.1
[M+CH3COO]- 565.18173 242.5
[M+Na-2H]- 527.14255 217.1
[M]+ 506.16733 213.4
[M]- 506.16843 213.4
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.