CID 5742939

(s)-2-[[(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-trifluoro-ethoxy)-phosphorylamino]-propionic acid methyl ester

Structural Information

Molecular Formula
C16H22F3N6O8P
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(F)(F)F)N=[N+]=[N-]
InChI
InChI=1S/C16H22F3N6O8P/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
UOWJVRCAWYQSFF-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-trifluoroethoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.1189 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.12618 203.8
[M+Na]+ 537.10812 206.8
[M-H]- 513.11162 226.8
[M+NH4]+ 532.15272 225.3
[M+K]+ 553.08206 202.7
[M+H-H2O]+ 497.11616 194.7
[M+HCOO]- 559.11710 240.5
[M+CH3COO]- 573.13275 241.8
[M+Na-2H]- 535.09357 209.3
[M]+ 514.11835 202.6
[M]- 514.11945 202.6
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.