CID 135480728

2-amino-9-[[3-hydroxy-1-(hydroxymethyl)propoxy]methyl]-1h-purin-6-one

Structural Information

Molecular Formula
C10H15N5O4
SMILES
C1=NC2=C(N1COC(CCO)CO)N=C(NC2=O)N
InChI
InChI=1S/C10H15N5O4/c11-10-13-8-7(9(18)14-10)12-4-15(8)5-19-6(3-17)1-2-16/h4,6,16-17H,1-3,5H2,(H3,11,13,14,18)
InChIKey
GBRKBVNOTGBEMR-UHFFFAOYSA-N
Compound name
2-amino-9-(1,4-dihydroxybutan-2-yloxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.1124 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11968 157.6
[M+Na]+ 292.10162 166.9
[M-H]- 268.10512 153.7
[M+NH4]+ 287.14622 169.2
[M+K]+ 308.07556 162.7
[M+H-H2O]+ 252.10966 149.4
[M+HCOO]- 314.11060 174.5
[M+CH3COO]- 328.12625 192.3
[M+Na-2H]- 290.08707 161.8
[M]+ 269.11185 159.2
[M]- 269.11295 159.2
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.