CID 511238

(s)-2-[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-(2,4-dibromo-phenoxy)-phosphorylamino]-propionic acid methyl ester

Structural Information

Molecular Formula
C20H23Br2N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=C(C=C(C=C3)Br)Br)N=[N+]=[N-]
InChI
InChI=1S/C20H23Br2N6O8P/c1-10-8-28(20(31)24-18(10)29)17-7-14(25-27-23)16(35-17)9-34-37(32,26-11(2)19(30)33-3)36-15-5-4-12(21)6-13(15)22/h4-6,8,11,14,16-17H,7,9H2,1-3H3,(H,26,32)(H,24,29,31)/t11-,14-,16+,17+,37?/m0/s1
InChIKey
SVWRRXXPLHGKHE-OMPVLIFASA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,4-dibromophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.96814 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.97542 226.0
[M+Na]+ 686.95736 229.2
[M-H]- 662.96086 235.1
[M+NH4]+ 682.00196 229.5
[M+K]+ 702.93130 212.5
[M+H-H2O]+ 646.96540 228.4
[M+HCOO]- 708.96634 242.5
[M+CH3COO]- 722.98199 255.1
[M+Na-2H]- 684.94281 227.6
[M]+ 663.96759 260.3
[M]- 663.96869 260.3
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.