CID 490440

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

Structural Information

Molecular Formula
C10H13N5O2S
SMILES
C1[C@H]([C@@H]([C@@H]([C@H]1S)O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C10H13N5O2S/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(18)8(17)7(4)16/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1
InChIKey
SBBZNPDKGWGZEB-HETMPLHPSA-N
Compound name
(1S,2S,3R,5S)-3-(6-aminopurin-9-yl)-5-sulfanylcyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.079 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08628 157.3
[M+Na]+ 290.06822 169.3
[M-H]- 266.07172 159.1
[M+NH4]+ 285.11282 172.9
[M+K]+ 306.04216 164.3
[M+H-H2O]+ 250.07626 151.0
[M+HCOO]- 312.07720 171.0
[M+CH3COO]- 326.09285 168.9
[M+Na-2H]- 288.05367 156.5
[M]+ 267.07845 158.7
[M]- 267.07955 158.7
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.