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
2
Annotation Hits

1
References

33
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 182.9
[M+Na]+ 393.13155 192.4
[M-H]- 369.13505 181.8
[M+NH4]+ 388.17615 192.2
[M+K]+ 409.10549 187.1
[M+H-H2O]+ 353.13959 175.8
[M+HCOO]- 415.14053 192.7
[M+CH3COO]- 429.15618 211.1
[M+Na-2H]- 391.11700 179.8
[M]+ 370.14178 187.2
[M]- 370.14288 187.2
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.