CID 493501

3'-azido-3-n-(3-bromopropyl)-3'-deoxythymidine-5'-(phenylmethoxyalaninyl)phosphate

Structural Information

Molecular Formula
C23H30BrN6O8P
SMILES
CC1=CN(C(=O)N(C1=O)CCCBr)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=CC=C3)N=[N+]=[N-]
InChI
InChI=1S/C23H30BrN6O8P/c1-15-13-30(23(33)29(21(15)31)11-7-10-24)20-12-18(26-28-25)19(37-20)14-36-39(34,27-16(2)22(32)35-3)38-17-8-5-4-6-9-17/h4-6,8-9,13,16,18-20H,7,10-12,14H2,1-3H3,(H,27,34)/t16?,18-,19+,20+,39?/m0/s1
InChIKey
ZIHNAALGTFEJGT-BQDDCNOSSA-N
Compound name
methyl 2-[[[(2S,3S,5R)-3-azido-5-[3-(3-bromopropyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.1046 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.11188 236.3
[M+Na]+ 651.09382 239.3
[M-H]- 627.09732 247.0
[M+NH4]+ 646.13842 238.9
[M+K]+ 667.06776 226.8
[M+H-H2O]+ 611.10186 231.2
[M+HCOO]- 673.10280 260.0
[M+CH3COO]- 687.11845 259.3
[M+Na-2H]- 649.07927 239.1
[M]+ 628.10405 258.3
[M]- 628.10515 258.3
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.