CID 5496088

(s)-2-{[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-pentafluorophenyloxy-phosphorylamino}-propionic acid methyl ester

Structural Information

Molecular Formula
C20H20F5N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=C(C(=C(C(=C3F)F)F)F)F)N=[N+]=[N-]
InChI
InChI=1S/C20H20F5N6O8P/c1-7-5-31(20(34)27-18(7)32)11-4-9(28-30-26)10(38-11)6-37-40(35,29-8(2)19(33)36-3)39-17-15(24)13(22)12(21)14(23)16(17)25/h5,8-11H,4,6H2,1-3H3,(H,29,35)(H,27,32,34)/t8-,9-,10+,11+,40?/m0/s1
InChIKey
FZYTUQIGUUMHLG-ZQHKDTKASA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.10004 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.10732 225.9
[M+Na]+ 621.08926 231.5
[M-H]- 597.09276 229.2
[M+NH4]+ 616.13386 225.8
[M+K]+ 637.06320 225.1
[M+H-H2O]+ 581.09730 213.7
[M+HCOO]- 643.09824 247.1
[M+CH3COO]- 657.11389 262.0
[M+Na-2H]- 619.07471 224.9
[M]+ 598.09949 223.8
[M]- 598.10059 223.8
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.