CID 3005949

2'-deoxy-5-propyl-2-thiocytidine

Structural Information

Molecular Formula
C12H19N3O3S
SMILES
CCCC1=CN(C(=S)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C12H19N3O3S/c1-2-3-7-5-15(12(19)14-11(7)13)10-4-8(17)9(6-16)18-10/h5,8-10,16-17H,2-4,6H2,1H3,(H2,13,14,19)/t8-,9+,10+/m0/s1
InChIKey
PGFSQACSCLPOOR-IVZWLZJFSA-N
Compound name
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

285.11472 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12200 165.2
[M+Na]+ 308.10394 173.8
[M-H]- 284.10744 167.6
[M+NH4]+ 303.14854 178.3
[M+K]+ 324.07788 169.4
[M+H-H2O]+ 268.11198 158.4
[M+HCOO]- 330.11292 177.8
[M+CH3COO]- 344.12857 196.9
[M+Na-2H]- 306.08939 162.8
[M]+ 285.11417 165.7
[M]- 285.11527 165.7
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

patents stripe