CID 3066707

111038-27-8

Structural Information

Molecular Formula
C12H19N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCO)CC(CO)O
InChI
InChI=1S/C12H19N5O5/c1-15-9-8(10(21)16(2)12(15)22)17(5-7(20)6-19)11(14-9)13-3-4-18/h7,18-20H,3-6H2,1-2H3,(H,13,14)
InChIKey
JUIRIWGSBLYPRL-UHFFFAOYSA-N
Compound name
7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1386 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14588 170.5
[M+Na]+ 336.12782 181.4
[M-H]- 312.13132 167.9
[M+NH4]+ 331.17242 181.2
[M+K]+ 352.10176 177.2
[M+H-H2O]+ 296.13586 162.8
[M+HCOO]- 358.13680 187.4
[M+CH3COO]- 372.15245 204.4
[M+Na-2H]- 334.11327 172.4
[M]+ 313.13805 175.6
[M]- 313.13915 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.