CID 446858

7-alpha-d-ribofuranosyl-2-aminopurine-5'-phosphate

Structural Information

Molecular Formula

SMILES

C1=C2C(=NC(=N1)N)N=CN2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

InChI

InChI=1S/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1

InChIKey

UDRQVOJQMHZSIM-PULFBKJNSA-N

Compound name

[(2R,3S,4R,5S)-5-(2-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 347.06308 Da
Monoisotopic Mass: -3.6
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]+	348.07036	172.7
[M+Na]+	370.05230	180.0
[M-H]-	346.05580	171.0
[M+NH4]+	365.09690	180.7
[M+K]+	386.02624	179.3
[M+H-H2O]+	330.06034	163.2
[M+HCOO]-	392.06128	190.6
[M+CH3COO]-	406.07693	203.9
[M+Na-2H]-	368.03775	172.5
[M]+	347.06253	173.7
[M]-	347.06363	173.7

Literature stripe

Patent stripe