CID 3009565

56964-78-4

Structural Information

Molecular Formula
C18H20N4O4S
SMILES
CC1=CC=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C18H20N4O4S/c1-10-4-2-3-5-11(10)7-27-17-13-16(19-8-20-17)22(9-21-13)18-15(25)14(24)12(6-23)26-18/h2-5,8-9,12,14-15,18,23-25H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1
InChIKey
WCFYDVIQAOFHDK-SCFUHWHPSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methylphenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

388.1205 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12778 188.5
[M+Na]+ 411.10972 199.0
[M-H]- 387.11322 193.0
[M+NH4]+ 406.15432 197.3
[M+K]+ 427.08366 193.7
[M+H-H2O]+ 371.11776 181.3
[M+HCOO]- 433.11870 198.6
[M+CH3COO]- 447.13435 197.8
[M+Na-2H]- 409.09517 185.7
[M]+ 388.11995 193.5
[M]- 388.12105 193.5
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.