CID 14555965

Chembl3250876

Structural Information

Molecular Formula
C8H12N6O2
SMILES
C1=NC2=C(N=C(N=C2N1CC(CO)O)N)N
InChI
InChI=1S/C8H12N6O2/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-4(16)2-15/h3-4,15-16H,1-2H2,(H4,9,10,12,13)
InChIKey
OCKZPPHOAVHQMQ-UHFFFAOYSA-N
Compound name
3-(2,6-diaminopurin-9-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

224.10217 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.10945 147.4
[M+Na]+ 247.09139 157.4
[M-H]- 223.09489 144.8
[M+NH4]+ 242.13599 161.2
[M+K]+ 263.06533 153.5
[M+H-H2O]+ 207.09943 139.4
[M+HCOO]- 269.10037 166.4
[M+CH3COO]- 283.11602 189.5
[M+Na-2H]- 245.07684 152.6
[M]+ 224.10162 146.5
[M]- 224.10272 146.5
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.