CID 463398

1-[(2r,4s,5s)-4-azido-5-[[(hexylamino)-phenoxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C22H31N6O6P
SMILES
CCCCCCNP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC3=CC=CC=C3
InChI
InChI=1S/C22H31N6O6P/c1-3-4-5-9-12-24-35(31,34-17-10-7-6-8-11-17)32-15-19-18(26-27-23)13-20(33-19)28-14-16(2)21(29)25-22(28)30/h6-8,10-11,14,18-20H,3-5,9,12-13,15H2,1-2H3,(H,24,31)(H,25,29,30)/t18-,19+,20+,35?/m0/s1
InChIKey
XSRHAXMIONVJJE-RQKLMOGISA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-[[(hexylamino)-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.20428 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.21156 216.3
[M+Na]+ 529.19350 217.6
[M-H]- 505.19700 223.9
[M+NH4]+ 524.23810 219.3
[M+K]+ 545.16744 210.6
[M+H-H2O]+ 489.20154 206.5
[M+HCOO]- 551.20248 244.0
[M+CH3COO]- 565.21813 244.0
[M+Na-2H]- 527.17895 220.7
[M]+ 506.20373 217.5
[M]- 506.20483 217.5
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.