CID 135474241

Chembl5428844

Structural Information

Molecular Formula
C10H14N6O3
SMILES
C1[C@@H]([C@H](N1N2C=NC3=C2N=C(NC3=O)N)CO)CO
InChI
InChI=1S/C10H14N6O3/c11-10-13-8-7(9(19)14-10)12-4-16(8)15-1-5(2-17)6(15)3-18/h4-6,17-18H,1-3H2,(H3,11,13,14,19)/t5-,6-/m1/s1
InChIKey
UKHAUKOGRNNUQG-PHDIDXHHSA-N
Compound name
2-amino-9-[(2S,3S)-2,3-bis(hydroxymethyl)azetidin-1-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.11273 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.12001 163.9
[M+Na]+ 289.10195 172.9
[M-H]- 265.10545 162.0
[M+NH4]+ 284.14655 168.1
[M+K]+ 305.07589 170.7
[M+H-H2O]+ 249.10999 149.5
[M+HCOO]- 311.11093 177.9
[M+CH3COO]- 325.12658 196.2
[M+Na-2H]- 287.08740 165.9
[M]+ 266.11218 171.4
[M]- 266.11328 171.4
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.