CID 479219

O,o'-bis(3'-azido-2',3'-dideoxythymidin-5'-yl) n-(2-ethoxycarbonylethyl)phosphoramidate

Structural Information

Molecular Formula
C25H34N11O11P
SMILES
CCOC(=O)CCNP(=O)(OC[C@H]1[C@@H](C[C@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-]
InChI
InChI=1S/C25H34N11O11P/c1-4-43-21(37)5-6-28-48(42,44-11-17-15(31-33-26)7-19(46-17)35-9-13(2)22(38)29-24(35)40)45-12-18-16(32-34-27)8-20(47-18)36-10-14(3)23(39)30-25(36)41/h9-10,15-20H,4-8,11-12H2,1-3H3,(H,28,42)(H,29,38,40)(H,30,39,41)/t15-,16+,17+,18-,19+,20-,48?
InChIKey
QIYLGOGYHYXPTE-GSGZDVGSSA-N
Compound name
ethyl 3-[[[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.2177 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.22498 244.2
[M+Na]+ 718.20692 246.9
[M-H]- 694.21042 242.7
[M+NH4]+ 713.25152 247.5
[M+K]+ 734.18086 247.8
[M+H-H2O]+ 678.21496 233.6
[M+HCOO]- 740.21590 248.8
[M+CH3COO]- 754.23155 275.0
[M+Na-2H]- 716.19237 273.0
[M]+ 695.21715 280.0
[M]- 695.21825 280.0
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.