CID 485099

[(2s,5r)-5-(2-amino-6-benzylsulfanyl-purin-9-yl)tetrahydrofuran-2-yl]methanol

Structural Information

Molecular Formula
C17H19N5O2S
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=C(N=C3SCC4=CC=CC=C4)N
InChI
InChI=1S/C17H19N5O2S/c18-17-20-15-14(16(21-17)25-9-11-4-2-1-3-5-11)19-10-22(15)13-7-6-12(8-23)24-13/h1-5,10,12-13,23H,6-9H2,(H2,18,20,21)/t12-,13+/m0/s1
InChIKey
ZZRVFGKGWUIYOM-QWHCGFSZSA-N
Compound name
[(2S,5R)-5-(2-amino-6-benzylsulfanylpurin-9-yl)oxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.12595 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.13323 179.6
[M+Na]+ 380.11517 189.8
[M-H]- 356.11867 185.6
[M+NH4]+ 375.15977 190.3
[M+K]+ 396.08911 184.4
[M+H-H2O]+ 340.12321 171.4
[M+HCOO]- 402.12415 193.3
[M+CH3COO]- 416.13980 189.8
[M+Na-2H]- 378.10062 179.0
[M]+ 357.12540 182.7
[M]- 357.12650 182.7
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.