CID 490439

(-)-(1s,2s,3r,5s)-3-(6-amino-purin-9-yl)-5-phenylsulfanyl-cyclopentane-1,2-diol

Structural Information

Molecular Formula
C16H17N5O2S
SMILES
C1[C@H]([C@@H]([C@@H]([C@H]1SC2=CC=CC=C2)O)O)N3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C16H17N5O2S/c17-15-12-16(19-7-18-15)21(8-20-12)10-6-11(14(23)13(10)22)24-9-4-2-1-3-5-9/h1-5,7-8,10-11,13-14,22-23H,6H2,(H2,17,18,19)/t10-,11+,13+,14-/m1/s1
InChIKey
DHMXEOGOVJOQOU-UVLXDEKHSA-N
Compound name
(1S,2S,3R,5S)-3-(6-aminopurin-9-yl)-5-phenylsulfanylcyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1103 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11758 176.0
[M+Na]+ 366.09952 186.6
[M-H]- 342.10302 180.6
[M+NH4]+ 361.14412 188.0
[M+K]+ 382.07346 179.8
[M+H-H2O]+ 326.10756 168.3
[M+HCOO]- 388.10850 189.2
[M+CH3COO]- 402.12415 186.0
[M+Na-2H]- 364.08497 174.8
[M]+ 343.10975 177.0
[M]- 343.11085 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.