CID 477073

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

Structural Information

Molecular Formula
C23H32BrN6O9P
SMILES
CC(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=CC=C3
InChI
InChI=1S/C23H32BrN6O9P/c1-13(2)18(19(31)35-4)28-40(34,39-14-9-7-6-8-10-14)37-12-16-15(27-29-25)11-17(38-16)30-21(36-5)23(3,24)20(32)26-22(30)33/h6-10,13,15-18,21H,11-12H2,1-5H3,(H,28,34)(H,26,32,33)/t15-,16+,17+,18-,21?,23?,40?/m0/s1
InChIKey
GQZDSEFOQYQOPM-BCCUNVQCSA-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]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.1152 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.12248 231.9
[M+Na]+ 669.10442 232.3
[M-H]- 645.10792 240.3
[M+NH4]+ 664.14902 234.7
[M+K]+ 685.07836 221.5
[M+H-H2O]+ 629.11246 229.2
[M+HCOO]- 691.11340 249.8
[M+CH3COO]- 705.12905 260.6
[M+Na-2H]- 667.08987 234.5
[M]+ 646.11465 250.1
[M]- 646.11575 250.1
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.