CID 5274183

2(1h)-pyrimidinone, 4-amino-1-(2-deoxy-.alpha.-d-erythro-pentofuranosyl)-5-(3-thienyl)-

Structural Information

Molecular Formula
C13H15N3O4S
SMILES
C1[C@@H]([C@H](O[C@@H]1N2C=C(C(=NC2=O)N)C3=CSC=C3)CO)O
InChI
InChI=1S/C13H15N3O4S/c14-12-8(7-1-2-21-6-7)4-16(13(19)15-12)11-3-9(18)10(5-17)20-11/h1-2,4,6,9-11,17-18H,3,5H2,(H2,14,15,19)/t9-,10+,11-/m0/s1
InChIKey
DDGBZGMQAALGCN-AXFHLTTASA-N
Compound name
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-thiophen-3-ylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.07834 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08562 167.3
[M+Na]+ 332.06756 176.6
[M-H]- 308.07106 173.9
[M+NH4]+ 327.11216 180.8
[M+K]+ 348.04150 172.9
[M+H-H2O]+ 292.07560 160.9
[M+HCOO]- 354.07654 182.4
[M+CH3COO]- 368.09219 178.5
[M+Na-2H]- 330.05301 164.6
[M]+ 309.07779 168.3
[M]- 309.07889 168.3
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.