CID 138678491

Chembl4212174

Structural Information

Molecular Formula
C13H15N5O3
SMILES
C#C[C@]1(C[C@@H](C[C@H]1O)N2C=NC3=C2N=C(NC3=O)N)CO
InChI
InChI=1S/C13H15N5O3/c1-2-13(5-19)4-7(3-8(13)20)18-6-15-9-10(18)16-12(14)17-11(9)21/h1,6-8,19-20H,3-5H2,(H3,14,16,17,21)/t7-,8-,13+/m1/s1
InChIKey
QDGFOSBZTHTUFW-RBDZCENOSA-N
Compound name
2-amino-9-[(1S,3R,4R)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

289.1175 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.12478 165.3
[M+Na]+ 312.10672 177.2
[M-H]- 288.11022 162.3
[M+NH4]+ 307.15132 177.5
[M+K]+ 328.08066 169.3
[M+H-H2O]+ 272.11476 151.0
[M+HCOO]- 334.11570 175.5
[M+CH3COO]- 348.13135 173.2
[M+Na-2H]- 310.09217 164.9
[M]+ 289.11695 157.5
[M]- 289.11805 157.5
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

patents stripe