CID 135454023

180288-69-1

Structural Information

Molecular Formula

C₁₀H₁₄N₆O₅

SMILES

C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2N)O)O)O

InChI

InChI=1S/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H2,12,13)(H3,11,14,15,20)

InChIKey

FNXPTCITVCRFRK-UHFFFAOYSA-N

Compound name

2,8-diamino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 48
References: 333
Patents: 298.10257 Da
Monoisotopic Mass: -2.2
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]+	299.10985	165.3
[M+Na]+	321.09179	175.7
[M-H]-	297.09529	165.3
[M+NH4]+	316.13639	175.4
[M+K]+	337.06573	171.8
[M+H-H2O]+	281.09983	158.1
[M+HCOO]-	343.10077	180.4
[M+CH3COO]-	357.11642	175.0
[M+Na-2H]-	319.07724	165.1
[M]+	298.10202	163.6
[M]-	298.10312	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe