CID 489881

Chembl80914

Structural Information

Molecular Formula
C11H15N3O4
SMILES
C1=CN(C(=O)N=C1N)[C@@H]2C=C([C@H]([C@H]2O)O)CCO
InChI
InChI=1S/C11H15N3O4/c12-8-1-3-14(11(18)13-8)7-5-6(2-4-15)9(16)10(7)17/h1,3,5,7,9-10,15-17H,2,4H2,(H2,12,13,18)/t7-,9-,10+/m1/s1
InChIKey
FYJFLHTVHDZPEK-QNSHHTMESA-N
Compound name
4-amino-1-[(1R,4R,5S)-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.10626 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.11354 154.9
[M+Na]+ 276.09548 163.8
[M-H]- 252.09898 155.8
[M+NH4]+ 271.14008 169.0
[M+K]+ 292.06942 159.5
[M+H-H2O]+ 236.10352 147.7
[M+HCOO]- 298.10446 173.8
[M+CH3COO]- 312.12011 189.8
[M+Na-2H]- 274.08093 155.6
[M]+ 253.10571 153.1
[M]- 253.10681 153.1
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.