CID 5496086

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

Structural Information

Molecular Formula
C19H23N6O8P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)N=[N+]=[N-])OC3=CC=CC=C3
InChI
InChI=1S/C19H23N6O8P/c1-12(18(27)30-2)23-34(29,33-13-6-4-3-5-7-13)31-11-15-14(22-24-20)10-17(32-15)25-9-8-16(26)21-19(25)28/h3-9,12,14-15,17H,10-11H2,1-2H3,(H,23,29)(H,21,26,28)/t12-,14-,15+,17+,34?/m0/s1
InChIKey
UUAXLCRTLNHFGX-DCCUYPIQSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1315 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.13878 203.3
[M+Na]+ 517.12072 204.0
[M-H]- 493.12422 211.4
[M+NH4]+ 512.16532 206.0
[M+K]+ 533.09466 199.8
[M+H-H2O]+ 477.12876 194.1
[M+HCOO]- 539.12970 230.6
[M+CH3COO]- 553.14535 238.3
[M+Na-2H]- 515.10617 209.0
[M]+ 494.13095 203.7
[M]- 494.13205 203.7
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.