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

0
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

No patent data available for this compound.