CID 135488878

2-amino-7-[2-(2-hydroxy-1-hydroxymethyl-ethylamino)-ethyl]-1,7-dihydro-purin-6-one

Structural Information

Molecular Formula
C10H16N6O3
SMILES
C1=NC2=C(N1CCNC(CO)CO)C(=O)NC(=N2)N
InChI
InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)
InChIKey
XYCDSKWPYZSIDU-UHFFFAOYSA-N
Compound name
2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

268.1284 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13568 157.7
[M+Na]+ 291.11762 166.3
[M-H]- 267.12112 153.9
[M+NH4]+ 286.16222 169.1
[M+K]+ 307.09156 161.6
[M+H-H2O]+ 251.12566 149.3
[M+HCOO]- 313.12660 175.5
[M+CH3COO]- 327.14225 195.4
[M+Na-2H]- 289.10307 162.6
[M]+ 268.12785 157.2
[M]- 268.12895 157.2
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

patents stripe