CID 489849

(-)-(1r, 2s, 3s, 4s)-4-(isobutylthio)-1-(6-amino-9h-purin-9-yl)cyclopentan-2,3-diol

Structural Information

Molecular Formula
C14H21N5O2S
SMILES
CC(C)CS[C@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C14H21N5O2S/c1-7(2)4-22-9-3-8(11(20)12(9)21)19-6-18-10-13(15)16-5-17-14(10)19/h5-9,11-12,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,9+,11+,12-/m1/s1
InChIKey
SNPFKEIZCINRAB-LLHIFLOGSA-N
Compound name
(1S,2S,3R,5S)-3-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanyl)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

323.1416 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14888 174.3
[M+Na]+ 346.13082 183.9
[M-H]- 322.13432 175.5
[M+NH4]+ 341.17542 187.5
[M+K]+ 362.10476 178.8
[M+H-H2O]+ 306.13886 167.4
[M+HCOO]- 368.13980 185.6
[M+CH3COO]- 382.15545 184.0
[M+Na-2H]- 344.11627 170.7
[M]+ 323.14105 176.4
[M]- 323.14215 176.4
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.