CID 5481183

Methyl (2s)-2-[[[(2s,3s,5r)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxo-hexahydropyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C21H27Br2N6O9P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C(C(C(=O)NC2=O)(C)Br)OC)N=[N+]=[N-])OC3=CC=C(C=C3)Br
InChI
InChI=1S/C21H27Br2N6O9P/c1-11(17(30)34-3)27-39(33,38-13-7-5-12(22)6-8-13)36-10-15-14(26-28-24)9-16(37-15)29-19(35-4)21(2,23)18(31)25-20(29)32/h5-8,11,14-16,19H,9-10H2,1-4H3,(H,27,33)(H,25,31,32)/t11-,14-,15+,16+,19?,21?,39?/m0/s1
InChIKey
HDAYPZRVYJADHQ-ALFJRLJISA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

3
Patents

695.9944 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.00168 226.8
[M+Na]+ 718.98362 228.1
[M-H]- 694.98712 234.9
[M+NH4]+ 714.02822 230.6
[M+K]+ 734.95756 212.6
[M+H-H2O]+ 678.99166 230.7
[M+HCOO]- 740.99260 240.2
[M+CH3COO]- 755.00825 259.4
[M+Na-2H]- 716.96907 228.8
[M]+ 695.99385 260.1
[M]- 695.99495 260.1
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.