CID 4610952

Chembl601021

Structural Information

Molecular Formula
C10H13N5O2S
SMILES
C1=NC2=C(N1)C(=NC(=N2)N)SCCCCC(=O)O
InChI
InChI=1S/C10H13N5O2S/c11-10-14-8-7(12-5-13-8)9(15-10)18-4-2-1-3-6(16)17/h5H,1-4H2,(H,16,17)(H3,11,12,13,14,15)
InChIKey
LOXUTBOKPUIWMS-UHFFFAOYSA-N
Compound name
5-[(2-amino-7H-purin-6-yl)sulfanyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.079 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08628 156.6
[M+Na]+ 290.06822 166.4
[M-H]- 266.07172 153.7
[M+NH4]+ 285.11282 169.6
[M+K]+ 306.04216 160.8
[M+H-H2O]+ 250.07626 149.1
[M+HCOO]- 312.07720 169.7
[M+CH3COO]- 326.09285 192.2
[M+Na-2H]- 288.05367 159.1
[M]+ 267.07845 159.2
[M]- 267.07955 159.2
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.