CID 466563

Methyl (2s)-2-[[[(2r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C18H23N4O7PS
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1O[C@@H](CS1)N2C=CC(=NC2=O)N)OC3=CC=CC=C3
InChI
InChI=1S/C18H23N4O7PS/c1-12(17(23)26-2)21-30(25,29-13-6-4-3-5-7-13)27-10-16-28-15(11-31-16)22-9-8-14(19)20-18(22)24/h3-9,12,15-16H,10-11H2,1-2H3,(H,21,25)(H2,19,20,24)/t12-,15-,16+,30?/m0/s1
InChIKey
JMBIXOVRMOFXSB-SKJZPMGVSA-N
Compound name
methyl (2S)-2-[[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

470.1025 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.10978 200.3
[M+Na]+ 493.09172 202.9
[M-H]- 469.09522 206.3
[M+NH4]+ 488.13632 205.1
[M+K]+ 509.06566 202.9
[M+H-H2O]+ 453.09976 188.3
[M+HCOO]- 515.10070 219.2
[M+CH3COO]- 529.11635 234.2
[M+Na-2H]- 491.07717 198.2
[M]+ 470.10195 204.6
[M]- 470.10305 204.6
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.