CID 3011910

Chembl1791294

Structural Information

Molecular Formula
C16H17N3O4S2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)OC3SC4=CC=CC=C4S3
InChI
InChI=1S/C16H17N3O4S2/c17-13-5-6-19(15(21)18-13)14-7-9(10(8-20)22-14)23-16-24-11-3-1-2-4-12(11)25-16/h1-6,9-10,14,16,20H,7-8H2,(H2,17,18,21)/t9-,10+,14+/m0/s1
InChIKey
TZUXAMWGNYIAPU-IMSIIYSGSA-N
Compound name
4-amino-1-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.06604 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07332 180.9
[M+Na]+ 402.05526 190.3
[M-H]- 378.05876 188.6
[M+NH4]+ 397.09986 193.7
[M+K]+ 418.02920 185.8
[M+H-H2O]+ 362.06330 175.8
[M+HCOO]- 424.06424 190.3
[M+CH3COO]- 438.07989 191.0
[M+Na-2H]- 400.04071 178.7
[M]+ 379.06549 183.9
[M]- 379.06659 183.9
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.