CID 135411225

3-[(1r,3s)-3-(hydroxymethyl)-1,2,2-trimethyl-cyclopentyl]triazolo[4,5-d]pyrimidin-7-ol

Structural Information

Molecular Formula
C13H19N5O2
SMILES
C[C@]1(CC[C@@H](C1(C)C)CO)N2C3=C(C(=O)NC=N3)N=N2
InChI
InChI=1S/C13H19N5O2/c1-12(2)8(6-19)4-5-13(12,3)18-10-9(16-17-18)11(20)15-7-14-10/h7-8,19H,4-6H2,1-3H3,(H,14,15,20)/t8-,13-/m1/s1
InChIKey
QLGADSMZOYYYRQ-AMIZOPFISA-N
Compound name
3-[(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.15387 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.16115 161.8
[M+Na]+ 300.14309 173.9
[M-H]- 276.14659 162.2
[M+NH4]+ 295.18769 178.9
[M+K]+ 316.11703 168.9
[M+H-H2O]+ 260.15113 153.7
[M+HCOO]- 322.15207 177.6
[M+CH3COO]- 336.16772 173.0
[M+Na-2H]- 298.12854 165.1
[M]+ 277.15332 163.1
[M]- 277.15442 163.1
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.