CID 135411080

Methanesulfonothioic acid, s-[4-[[[3-(2-amino-6-hydroxy-9h-purin-9-yl)propyl]amino]thioxomethyl]-2-thienyl] ester

Structural Information

Molecular Formula
C14H16N6O3S4
SMILES
CS(=O)(=O)SC1=CC(=CS1)C(=S)NCCCN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C14H16N6O3S4/c1-27(22,23)26-9-5-8(6-25-9)13(24)16-3-2-4-20-7-17-10-11(20)18-14(15)19-12(10)21/h5-7H,2-4H2,1H3,(H,16,24)(H3,15,18,19,21)
InChIKey
DEQLFBBAKNSEPE-UHFFFAOYSA-N
Compound name
N-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl]-5-methylsulfonylsulfanylthiophene-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.01666 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.02394 196.0
[M+Na]+ 467.00588 207.1
[M-H]- 443.00938 196.2
[M+NH4]+ 462.05048 204.4
[M+K]+ 482.97982 196.1
[M+H-H2O]+ 427.01392 192.3
[M+HCOO]- 489.01486 195.6
[M+CH3COO]- 503.03051 202.6
[M+Na-2H]- 464.99133 197.4
[M]+ 444.01611 197.7
[M]- 444.01721 197.7
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.