CID 472632

Chembl327105

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C[C@H](C1=C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)O
InChI
InChI=1S/C12H15N5O3/c1-5(18)6-2-7(10(20)9(6)19)17-4-16-8-11(13)14-3-15-12(8)17/h2-5,7,9-10,18-20H,1H3,(H2,13,14,15)/t5-,7-,9-,10+/m1/s1
InChIKey
CDKUWLLYHVOVCD-PXMQNUKVSA-N
Compound name
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-[(1R)-1-hydroxyethyl]cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

277.1175 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12478 161.6
[M+Na]+ 300.10672 171.7
[M-H]- 276.11022 162.1
[M+NH4]+ 295.15132 174.9
[M+K]+ 316.08066 167.2
[M+H-H2O]+ 260.11476 153.9
[M+HCOO]- 322.11570 178.2
[M+CH3COO]- 336.13135 172.2
[M+Na-2H]- 298.09217 161.9
[M]+ 277.11695 161.2
[M]- 277.11805 161.2
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.