CID 78358176

1251765-07-7

Structural Information

Molecular Formula
C14H22N6O4S
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N
InChI
InChI=1S/C14H22N6O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3,(H2,15,16,17)/t7-,8+,10+,11-/m1/s1
InChIKey
YTYBSYIHUFBLKV-YKDSUIRESA-N
Compound name
(1S,2S,3R,5S)-3-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

370.14233 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14961 186.2
[M+Na]+ 393.13155 194.5
[M+NH4]+ 388.17615 189.5
[M+K]+ 409.10549 193.6
[M-H]- 369.13505 184.7
[M+Na-2H]- 391.11700 186.0
[M]+ 370.14178 186.8
[M]- 370.14288 186.8
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.