CID 135480731

2-amino-9-[1,1-bis(hydroxymethyl)propoxymethyl]-1h-purin-6-one

Structural Information

Molecular Formula
C11H17N5O4
SMILES
CCC(CO)(CO)OCN1C=NC2=C1N=C(NC2=O)N
InChI
InChI=1S/C11H17N5O4/c1-2-11(3-17,4-18)20-6-16-5-13-7-8(16)14-10(12)15-9(7)19/h5,17-18H,2-4,6H2,1H3,(H3,12,14,15,19)
InChIKey
ZXGSFVGOIMOHIH-UHFFFAOYSA-N
Compound name
2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.12805 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13533 164.5
[M+Na]+ 306.11727 173.9
[M-H]- 282.12077 160.6
[M+NH4]+ 301.16187 175.6
[M+K]+ 322.09121 169.5
[M+H-H2O]+ 266.12531 156.8
[M+HCOO]- 328.12625 180.3
[M+CH3COO]- 342.14190 194.7
[M+Na-2H]- 304.10272 170.2
[M]+ 283.12750 166.4
[M]- 283.12860 166.4
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.