CID 135850645

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

Structural Information

Molecular Formula
C17H21N7O3
SMILES
CCCOC1=C(C=C(C=C1)NC(=O)NC(C)C)C2=NC3=NNN=C3C(=O)N2
InChI
InChI=1S/C17H21N7O3/c1-4-7-27-12-6-5-10(19-17(26)18-9(2)3)8-11(12)14-20-15-13(16(25)21-14)22-24-23-15/h5-6,8-9H,4,7H2,1-3H3,(H2,18,19,26)(H2,20,21,22,23,24,25)
InChIKey
XWJGFLXQFRFFFL-UHFFFAOYSA-N
Compound name
1-[3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]-3-propan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1706 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.17788 187.1
[M+Na]+ 394.15982 195.1
[M-H]- 370.16332 187.2
[M+NH4]+ 389.20442 193.5
[M+K]+ 410.13376 189.0
[M+H-H2O]+ 354.16786 176.6
[M+HCOO]- 416.16880 203.7
[M+CH3COO]- 430.18445 218.0
[M+Na-2H]- 392.14527 190.7
[M]+ 371.17005 188.8
[M]- 371.17115 188.8
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