CID 15332430

Chembl3250909

Structural Information

Molecular Formula
C9H13N5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)C[C@@H]([C@@H](CO)O)O)N
InChI
InChI=1S/C9H13N5O3/c10-8-7-9(12-3-11-8)14(4-13-7)1-5(16)6(17)2-15/h3-6,15-17H,1-2H2,(H2,10,11,12)/t5-,6+/m0/s1
InChIKey
QKCTULZIZBZRBQ-NTSWFWBYSA-N
Compound name
(2R,3S)-4-(6-aminopurin-9-yl)butane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

239.10184 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10912 151.1
[M+Na]+ 262.09106 159.6
[M-H]- 238.09456 147.1
[M+NH4]+ 257.13566 163.7
[M+K]+ 278.06500 156.1
[M+H-H2O]+ 222.09910 143.1
[M+HCOO]- 284.10004 167.0
[M+CH3COO]- 298.11569 187.4
[M+Na-2H]- 260.07651 155.3
[M]+ 239.10129 150.7
[M]- 239.10239 150.7
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.