CID 9933702

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

Structural Information

Molecular Formula
C18H26N5O5PS
SMILES
CC(=C)CC/C=C/COP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O
InChI
InChI=1S/C18H26N5O5PS/c1-12(2)6-4-3-5-7-26-29(25,30)27-9-14-13(24)8-15(28-14)23-11-22-16-17(19)20-10-21-18(16)23/h3,5,10-11,13-15,24H,1,4,6-9H2,2H3,(H,25,30)(H2,19,20,21)/b5-3+/t13-,14+,15+,29?/m0/s1
InChIKey
BJSHGJQHDOEQOE-JTWLLKLJSA-N
Compound name
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[(2E)-6-methylhepta-2,6-dienoxy]phosphinothioyl]oxymethyl]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

455.13922 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.14650 204.7
[M+Na]+ 478.12844 209.9
[M-H]- 454.13194 204.3
[M+NH4]+ 473.17304 210.5
[M+K]+ 494.10238 206.6
[M+H-H2O]+ 438.13648 194.9
[M+HCOO]- 500.13742 218.3
[M+CH3COO]- 514.15307 227.0
[M+Na-2H]- 476.11389 199.0
[M]+ 455.13867 209.0
[M]- 455.13977 209.0
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.