PubChemLite - 7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-n,4-dihydroxy-pyrrolo[2,3-d]pyrimidine-5-carboxamidine (C13H17N5O6)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C2N=CNC3=O)/C(=N\O)/N)CO)O)O

InChI

InChI=1S/C13H17N5O6/c1-13(22)8(20)6(3-19)24-12(13)18-2-5(9(14)17-23)7-10(18)15-4-16-11(7)21/h2,4,6,8,12,19-20,22-23H,3H2,1H3,(H2,14,17)(H,15,16,21)/t6-,8-,12-,13-/m1/s1

InChIKey

DKTMQVMHVLZHNX-CZTVAOSCSA-N

Compound name

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxy-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide

Related CIDs

2D Structure

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]+	340.12518	172.2
[M+Na]+	362.10712	181.2
[M-H]-	338.11062	173.4
[M+NH4]+	357.15172	183.8
[M+K]+	378.08106	178.3
[M+H-H2O]+	322.11516	166.0
[M+HCOO]-	384.11610	187.7
[M+CH3COO]-	398.13175	206.3
[M+Na-2H]-	360.09257	173.5
[M]+	339.11735	172.1
[M]-	339.11845	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.12518

172.2

[M+Na]+

362.10712

181.2

[M-H]-

338.11062

173.4

[M+NH4]+

357.15172

183.8

[M+K]+

378.08106

178.3

[M+H-H2O]+

322.11516

166.0

[M+HCOO]-

384.11610

187.7

[M+CH3COO]-

398.13175

206.3

[M+Na-2H]-

360.09257

173.5

[M]+

339.11735

172.1

[M]-

339.11845

172.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-n,4-dihydroxy-pyrrolo[2,3-d]pyrimidine-5-carboxamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe