CID 14128253

88801-89-2

Structural Information

Molecular Formula
C12H17N5O3S
SMILES
CSC1=NC(=NC2=C1N=CN2[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO)N
InChI
InChI=1S/C12H17N5O3S/c1-21-11-7-10(15-12(13)16-11)17(4-14-7)6-2-5(3-18)8(19)9(6)20/h4-6,8-9,18-20H,2-3H2,1H3,(H2,13,15,16)/t5-,6-,8-,9+/m1/s1
InChIKey
RLDCBGMVZWEUGD-GCXDCGAKSA-N
Compound name
(1R,2S,3R,5R)-3-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.10522 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11250 169.1
[M+Na]+ 334.09444 180.0
[M-H]- 310.09794 169.5
[M+NH4]+ 329.13904 182.3
[M+K]+ 350.06838 174.5
[M+H-H2O]+ 294.10248 162.9
[M+HCOO]- 356.10342 180.6
[M+CH3COO]- 370.11907 179.1
[M+Na-2H]- 332.07989 166.6
[M]+ 311.10467 171.0
[M]- 311.10577 171.0
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.