CID 472612

4-amino-1-[(1s,2s,4s)-4,5-bis(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]pyrimidin-2-one

Structural Information

Molecular Formula
C12H17N3O3
SMILES
C1[C@@H](C2(C[C@@H]2[C@H]1N3C=CC(=NC3=O)N)CO)CO
InChI
InChI=1S/C12H17N3O3/c13-10-1-2-15(11(18)14-10)9-3-7(5-16)12(6-17)4-8(9)12/h1-2,7-9,16-17H,3-6H2,(H2,13,14,18)/t7-,8-,9+,12?/m1/s1
InChIKey
MTUCIFRYYJNIDP-PDBLZVRPSA-N
Compound name
4-amino-1-[(1S,2S,4S)-4,5-bis(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.127 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13428 157.8
[M+Na]+ 274.11622 169.0
[M-H]- 250.11972 161.2
[M+NH4]+ 269.16082 171.0
[M+K]+ 290.09016 163.1
[M+H-H2O]+ 234.12426 152.2
[M+HCOO]- 296.12520 175.9
[M+CH3COO]- 310.14085 194.2
[M+Na-2H]- 272.10167 161.2
[M]+ 251.12645 159.6
[M]- 251.12755 159.6
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.