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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	290.124776	165.3
[M+Na]+	312.106718	177.2
[M-H]-	288.110224	162.3
[M+NH4]+	307.151323	177.5
[M+K]+	328.080658	169.3
[M+H-H2O]+	272.114760	151.0
[M+HCOO]-	334.115701	175.5
[M+CH3COO]-	348.131351	173.2
[M+Na-2H]-	310.092166	164.9
[M]+	289.11695142	157.5
[M]-	289.11804858	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe