CID 511184

5-methyl-1-[(2r,5s)-5-[[(pentylamino)-(2,2,2-trichloroethoxy)phosphoryl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C17H25Cl3N3O6P
SMILES
CCCCCNP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C17H25Cl3N3O6P/c1-3-4-5-8-21-30(26,28-11-17(18,19)20)27-10-13-6-7-14(29-13)23-9-12(2)15(24)22-16(23)25/h6-7,9,13-14H,3-5,8,10-11H2,1-2H3,(H,21,26)(H,22,24,25)/t13-,14+,30?/m0/s1
InChIKey
BSBOWKUPXVVBPM-NYTACLCPSA-N
Compound name
5-methyl-1-[(2R,5S)-5-[[(pentylamino)-(2,2,2-trichloroethoxy)phosphoryl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.05466 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.06194 208.8
[M+Na]+ 526.04388 215.6
[M-H]- 502.04738 210.4
[M+NH4]+ 521.08848 215.1
[M+K]+ 542.01782 211.4
[M+H-H2O]+ 486.05192 199.8
[M+HCOO]- 548.05286 215.6
[M+CH3COO]- 562.06851 233.1
[M+Na-2H]- 524.02933 207.8
[M]+ 503.05411 217.6
[M]- 503.05521 217.6
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.