CID 13654593

69369-05-7

Structural Information

Molecular Formula
C8H11N5O3
SMILES
C1=NC(=C2C(=N1)N(C(=O)N2)CC(CO)O)N
InChI
InChI=1S/C8H11N5O3/c9-6-5-7(11-3-10-6)13(8(16)12-5)1-4(15)2-14/h3-4,14-15H,1-2H2,(H,12,16)(H2,9,10,11)
InChIKey
MDSGXPXOVDEBFT-UHFFFAOYSA-N
Compound name
6-amino-9-(2,3-dihydroxypropyl)-7H-purin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

225.08618 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.09346 147.1
[M+Na]+ 248.07540 157.6
[M-H]- 224.07890 143.5
[M+NH4]+ 243.12000 160.6
[M+K]+ 264.04934 153.1
[M+H-H2O]+ 208.08344 139.5
[M+HCOO]- 270.08438 164.4
[M+CH3COO]- 284.10003 184.0
[M+Na-2H]- 246.06085 152.1
[M]+ 225.08563 146.6
[M]- 225.08673 146.6
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.