CID 135504129

3h-1,2,3-triazolo[4,5-d]pyrimidin-7-one, 5-amino-6,7-dihydro-3-[3-(2-hydroxyethyl)-2,2-dimethylcyclobutyl]-, (+)-(1r, 3r)-

Structural Information

Molecular Formula
C12H18N6O2
SMILES
CC1([C@H](C[C@H]1N2C3=C(C(=O)NC(=N3)N)N=N2)CCO)C
InChI
InChI=1S/C12H18N6O2/c1-12(2)6(3-4-19)5-7(12)18-9-8(16-17-18)10(20)15-11(13)14-9/h6-7,19H,3-5H2,1-2H3,(H3,13,14,15,20)/t6-,7+/m0/s1
InChIKey
HTWGEMWMIGYSER-NKWVEPMBSA-N
Compound name
5-amino-3-[(1R,3R)-3-(2-hydroxyethyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.1491 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15638 170.3
[M+Na]+ 301.13832 180.3
[M-H]- 277.14182 169.7
[M+NH4]+ 296.18292 177.0
[M+K]+ 317.11226 177.8
[M+H-H2O]+ 261.14636 156.6
[M+HCOO]- 323.14730 185.1
[M+CH3COO]- 337.16295 201.3
[M+Na-2H]- 299.12377 172.8
[M]+ 278.14855 179.3
[M]- 278.14965 179.3
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.