CID 135850646

2-(2-propoxy-5-(3-propyl-2-thioureido)phenyl)-8-azapurin-6-one

Structural Information

Molecular Formula
C17H21N7O2S
SMILES
CCCNC(=S)NC1=CC(=C(C=C1)OCCC)C2=NC3=NNN=C3C(=O)N2
InChI
InChI=1S/C17H21N7O2S/c1-3-7-18-17(27)19-10-5-6-12(26-8-4-2)11(9-10)14-20-15-13(16(25)21-14)22-24-23-15/h5-6,9H,3-4,7-8H2,1-2H3,(H2,18,19,27)(H2,20,21,22,23,24,25)
InChIKey
CQQHFPWZNISSQL-UHFFFAOYSA-N
Compound name
1-[3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]-3-propylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

387.14774 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15502 188.8
[M+Na]+ 410.13696 198.0
[M-H]- 386.14046 188.7
[M+NH4]+ 405.18156 195.7
[M+K]+ 426.11090 189.6
[M+H-H2O]+ 370.14500 179.6
[M+HCOO]- 432.14594 201.6
[M+CH3COO]- 446.16159 196.6
[M+Na-2H]- 408.12241 191.3
[M]+ 387.14719 192.1
[M]- 387.14829 192.1
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

patents stripe