CID 9805006

(2r,3s,5r)-5-(6-aminopurin-9-yl)-2-[[[(e)-2-phenylbut-2-enoxy]-sulfanyl-phosphoryl]oxymethyl]tetrahydrofuran-3-ol

Structural Information

Molecular Formula
C20H24N5O5PS
SMILES
C/C=C(/COP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)\C4=CC=CC=C4
InChI
InChI=1S/C20H24N5O5PS/c1-2-13(14-6-4-3-5-7-14)9-28-31(27,32)29-10-16-15(26)8-17(30-16)25-12-24-18-19(21)22-11-23-20(18)25/h2-7,11-12,15-17,26H,8-10H2,1H3,(H,27,32)(H2,21,22,23)/b13-2-/t15-,16+,17+,31?/m0/s1
InChIKey
OBWKTGWEHPURHS-PMCQUOONSA-N
Compound name
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[(E)-2-phenylbut-2-enoxy]phosphinothioyl]oxymethyl]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

477.12357 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.13085 205.7
[M+Na]+ 500.11279 211.0
[M-H]- 476.11629 208.9
[M+NH4]+ 495.15739 210.2
[M+K]+ 516.08673 207.9
[M+H-H2O]+ 460.12083 195.2
[M+HCOO]- 522.12177 219.9
[M+CH3COO]- 536.13742 229.9
[M+Na-2H]- 498.09824 201.3
[M]+ 477.12302 208.8
[M]- 477.12412 208.8
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.