CID 491802

2-(3-phenyl-2-propanon-1-yl)-thio-1, n6-etheno-2'-deoxyadenosine 5'-triphosphate

Structural Information

Molecular Formula
C21H24N5O13P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N4C3=NC=C4)SCC(=O)CC5=CC=CC=C5)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C21H24N5O13P3S/c27-14(8-13-4-2-1-3-5-13)11-43-21-24-20-18(19-22-6-7-25(19)21)23-12-26(20)17-9-15(28)16(37-17)10-36-41(32,33)39-42(34,35)38-40(29,30)31/h1-7,12,15-17,28H,8-11H2,(H,32,33)(H,34,35)(H2,29,30,31)/t15-,16+,17+/m0/s1
InChIKey
UZLNIFYDMJYPKY-GVDBMIGSSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-(2-oxo-3-phenylpropyl)sulfanylimidazo[2,1-f]purin-3-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

679.0304 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.03768 224.8
[M+Na]+ 702.01962 234.7
[M-H]- 678.02312 222.1
[M+NH4]+ 697.06422 226.7
[M+K]+ 717.99356 228.0
[M+H-H2O]+ 662.02766 209.3
[M+HCOO]- 724.02860 228.7
[M+CH3COO]- 738.04425 255.6
[M+Na-2H]- 700.00507 210.2
[M]+ 679.02985 226.9
[M]- 679.03095 226.9
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.