PubChemLite - 7-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-n-hydroxy-4-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carboxamidine (C13H18N6O5)

Structural Information

Molecular Formula

SMILES

CNC1=C2C(=CN(C2=NC=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/C(=N/O)/N

InChI

InChI=1S/C13H18N6O5/c1-15-11-7-5(10(14)18-23)2-19(12(7)17-4-16-11)13-9(22)8(21)6(3-20)24-13/h2,4,6,8-9,13,20-23H,3H2,1H3,(H2,14,18)(H,15,16,17)/t6-,8-,9-,13-/m1/s1

InChIKey

DIMQKLYPMWWFLA-HTVVRFAVSA-N

Compound name

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxy-4-(methylamino)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]+	339.14116	173.7
[M+Na]+	361.12310	181.2
[M-H]-	337.12660	176.0
[M+NH4]+	356.16770	183.8
[M+K]+	377.09704	178.8
[M+H-H2O]+	321.13114	166.0
[M+HCOO]-	383.13208	191.4
[M+CH3COO]-	397.14773	212.4
[M+Na-2H]-	359.10855	174.6
[M]+	338.13333	173.5
[M]-	338.13443	173.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.14116

173.7

[M+Na]+

361.12310

181.2

[M-H]-

337.12660

176.0

[M+NH4]+

356.16770

183.8

[M+K]+

377.09704

178.8

[M+H-H2O]+

321.13114

166.0

[M+HCOO]-

383.13208

191.4

[M+CH3COO]-

397.14773

212.4

[M+Na-2H]-

359.10855

174.6

[M]+

338.13333

173.5

[M]-

338.13443

173.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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