CID 171030

51375-21-4

Structural Information

Molecular Formula
C17H17ClN4O4S
SMILES
C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl
InChI
InChI=1S/C17H17ClN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
InChIKey
BPVJDWGCBDOOLG-LSCFUAHRSA-N
Compound name
(2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

408.06592 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07320 189.8
[M+Na]+ 431.05514 201.1
[M-H]- 407.05864 194.2
[M+NH4]+ 426.09974 198.6
[M+K]+ 447.02908 195.2
[M+H-H2O]+ 391.06318 182.9
[M+HCOO]- 453.06412 195.5
[M+CH3COO]- 467.07977 199.0
[M+Na-2H]- 429.04059 187.0
[M]+ 408.06537 196.2
[M]- 408.06647 196.2
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.