CID 5481593

5-bromo-6-methoxy-5,6-dihydro-3'-azidothymidine-5'-(o-phenyl)methoxymethioninyl phosphate)

Structural Information

Molecular Formula
C23H32BrN6O9PS
SMILES
CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CCSC)C(=O)OC)OC3=CC=CC=C3)N=[N+]=[N-])OC)Br
InChI
InChI=1S/C23H32BrN6O9PS/c1-23(24)20(32)26-22(33)30(21(23)36-3)18-12-16(27-29-25)17(38-18)13-37-40(34,39-14-8-6-5-7-9-14)28-15(10-11-41-4)19(31)35-2/h5-9,15-18,21H,10-13H2,1-4H3,(H,28,34)(H,26,32,33)/t15-,16-,17+,18+,21?,23?,40?/m0/s1
InChIKey
HRVALFRGGPKIJG-YMZXRBDSSA-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-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.0873 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.09458 227.5
[M+Na]+ 701.07652 227.7
[M-H]- 677.08002 235.4
[M+NH4]+ 696.12112 229.7
[M+K]+ 717.05046 215.3
[M+H-H2O]+ 661.08456 225.1
[M+HCOO]- 723.08550 242.5
[M+CH3COO]- 737.10115 262.8
[M+Na-2H]- 699.06197 232.2
[M]+ 678.08675 247.6
[M]- 678.08785 247.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.