CID 3011919

2(1h)-pyrimidinone, 4-amino-1-[2-o-(1,3-benzodithiol-2-yl)-b-d-ribofuranosyl]-

Structural Information

Molecular Formula
C16H17N3O5S2
SMILES
C1=CC=C2C(=C1)SC(S2)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=CC(=NC4=O)N)CO)O
InChI
InChI=1S/C16H17N3O5S2/c17-11-5-6-19(15(22)18-11)14-13(12(21)8(7-20)23-14)24-16-25-9-3-1-2-4-10(9)26-16/h1-6,8,12-14,16,20-21H,7H2,(H2,17,18,22)/t8-,12-,13-,14-/m1/s1
InChIKey
RTDYTNUNFZWJPN-HKSFMPNISA-N
Compound name
4-amino-1-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.06097 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.06825 183.5
[M+Na]+ 418.05019 192.6
[M-H]- 394.05369 190.1
[M+NH4]+ 413.09479 194.9
[M+K]+ 434.02413 188.0
[M+H-H2O]+ 378.05823 178.8
[M+HCOO]- 440.05917 191.4
[M+CH3COO]- 454.07482 193.0
[M+Na-2H]- 416.03564 181.0
[M]+ 395.06042 186.5
[M]- 395.06152 186.5
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.