CID 135411175

2-amino-9-[[(1s,2r)-2-(hydroxymethyl)cyclopropyl]methyl]-1h-purin-6-one

Structural Information

Molecular Formula
C10H13N5O2
SMILES
C1[C@@H]([C@@H]1CO)CN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C10H13N5O2/c11-10-13-8-7(9(17)14-10)12-4-15(8)2-5-1-6(5)3-16/h4-6,16H,1-3H2,(H3,11,13,14,17)/t5-,6+/m1/s1
InChIKey
YHAFOJGTKMTKHW-RITPCOANSA-N
Compound name
2-amino-9-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

235.10692 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.114196 160.5
[M+Na]+ 258.096138 173.8
[M-H]- 234.099644 161.9
[M+NH4]+ 253.140743 169.9
[M+K]+ 274.070078 165.5
[M+H-H2O]+ 218.104180 152.6
[M+HCOO]- 280.105121 179.7
[M+CH3COO]- 294.120771 171.3
[M+Na-2H]- 256.081586 164.4
[M]+ 235.10637142 163.0
[M]- 235.10746858 163.0
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.