CID 453794

5'-[o-(2,2,2-trichloroethyl)-n-(methoxycarbonylethyl)phosphoramidate]-3'-azido-3'-deoxythymidine

Structural Information

Molecular Formula
C16H22Cl3N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OCC(Cl)(Cl)Cl)N=[N+]=[N-]
InChI
InChI=1S/C16H22Cl3N6O8P/c1-8-5-25(15(28)21-13(8)26)12-4-10(22-24-20)11(33-12)6-31-34(29,32-7-16(17,18)19)23-9(2)14(27)30-3/h5,9-12H,4,6-7H2,1-3H3,(H,23,29)(H,21,26,28)/t9-,10-,11+,12+,34?/m0/s1
InChIKey
YTEOWXBMRNZANC-BSBZSWCXSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

562.0302 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.03748 219.0
[M+Na]+ 585.01942 221.8
[M-H]- 561.02292 223.1
[M+NH4]+ 580.06402 222.2
[M+K]+ 600.99336 216.7
[M+H-H2O]+ 545.02746 214.6
[M+HCOO]- 607.02840 229.8
[M+CH3COO]- 621.04405 244.4
[M+Na-2H]- 583.00487 223.0
[M]+ 562.02965 224.5
[M]- 562.03075 224.5
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.