CID 501520

Chembl298188

Structural Information

Molecular Formula
C16H17N5O2
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)C4=CC=CC=C4
InChI
InChI=1S/C16H17N5O2/c17-15-12-16(19-7-18-15)21(8-20-12)11-6-10(13(22)14(11)23)9-4-2-1-3-5-9/h1-5,7-8,10-11,13-14,22-23H,6H2,(H2,17,18,19)/t10-,11-,13-,14+/m1/s1
InChIKey
WPMIGKWNOLLJPK-OXHZDVMGSA-N
Compound name
(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-phenylcyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

311.1382 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14548 170.3
[M+Na]+ 334.12742 180.0
[M-H]- 310.13092 174.7
[M+NH4]+ 329.17202 182.5
[M+K]+ 350.10136 173.6
[M+H-H2O]+ 294.13546 161.0
[M+HCOO]- 356.13640 187.9
[M+CH3COO]- 370.15205 180.6
[M+Na-2H]- 332.11287 171.2
[M]+ 311.13765 168.5
[M]- 311.13875 168.5
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.