CID 5274172

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

Structural Information

Molecular Formula
C19H19N3O4S
SMILES
C1[C@@H]([C@H](O[C@@H]1N2C=C(C(=NC2=O)N)C3=CC=C(S3)C4=CC=CC=C4)CO)O
InChI
InChI=1S/C19H19N3O4S/c20-18-12(16-7-6-15(27-16)11-4-2-1-3-5-11)9-22(19(25)21-18)17-8-13(24)14(10-23)26-17/h1-7,9,13-14,17,23-24H,8,10H2,(H2,20,21,25)/t13-,14+,17-/m0/s1
InChIKey
XYMFIPFDEPRUEU-VBQJREDUSA-N
Compound name
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenylthiophen-2-yl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.10962 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11690 187.7
[M+Na]+ 408.09884 196.6
[M-H]- 384.10234 197.5
[M+NH4]+ 403.14344 197.9
[M+K]+ 424.07278 191.4
[M+H-H2O]+ 368.10688 180.3
[M+HCOO]- 430.10782 202.2
[M+CH3COO]- 444.12347 197.7
[M+Na-2H]- 406.08429 183.7
[M]+ 385.10907 188.8
[M]- 385.11017 188.8
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.