CID 3011018

[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-(2,2,2-triflchloro-ethoxy)-phosphorylamino]-acetic acid methyl ester

Structural Information

Molecular Formula
C15H20Cl3N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NCC(=O)OC)OCC(Cl)(Cl)Cl)N=[N+]=[N-]
InChI
InChI=1S/C15H20Cl3N6O8P/c1-8-5-24(14(27)21-13(8)26)11-3-9(22-23-19)10(32-11)6-30-33(28,20-4-12(25)29-2)31-7-15(16,17)18/h5,9-11H,3-4,6-7H2,1-2H3,(H,20,28)(H,21,26,27)/t9-,10+,11+,33?/m0/s1
InChIKey
HRBVZRDHWDFMSF-SIACWOMSSA-N
Compound name
methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.0146 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.02188 216.2
[M+Na]+ 571.00382 219.7
[M-H]- 547.00732 220.2
[M+NH4]+ 566.04842 220.0
[M+K]+ 586.97776 214.1
[M+H-H2O]+ 531.01186 211.6
[M+HCOO]- 593.01280 228.0
[M+CH3COO]- 607.02845 241.0
[M+Na-2H]- 568.98927 221.3
[M]+ 548.01405 221.7
[M]- 548.01515 221.7
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.