CID 135524671

2-amino-9-[(1r)-3-hydroxy-1-(2-hydroxyethylsulfanyl)propyl]-1h-purin-6-one

Structural Information

Molecular Formula
C10H15N5O3S
SMILES
C1=NC2=C(N1[C@@H](CCO)SCCO)N=C(NC2=O)N
InChI
InChI=1S/C10H15N5O3S/c11-10-13-8-7(9(18)14-10)12-5-15(8)6(1-2-16)19-4-3-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/t6-/m1/s1
InChIKey
YGKQBTJOETWUDU-ZCFIWIBFSA-N
Compound name
2-amino-9-[(1R)-3-hydroxy-1-(2-hydroxyethylsulfanyl)propyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.08957 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.09685 160.4
[M+Na]+ 308.07879 170.3
[M-H]- 284.08229 156.5
[M+NH4]+ 303.12339 172.2
[M+K]+ 324.05273 164.5
[M+H-H2O]+ 268.08683 153.4
[M+HCOO]- 330.08777 172.2
[M+CH3COO]- 344.10342 193.6
[M+Na-2H]- 306.06424 162.0
[M]+ 285.08902 163.0
[M]- 285.09012 163.0
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

No patent data available for this compound.