PubChemLite - 7-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-n-hydroxy-4-methylsulfanyl-pyrrolo[2,3-d]pyrimidine-5-carboxamidine (C13H17N5O5S)

Structural Information

Molecular Formula

SMILES

CSC1=NC=NC2=C1C(=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/C(=N/O)/N

InChI

InChI=1S/C13H17N5O5S/c1-24-12-7-5(10(14)17-22)2-18(11(7)15-4-16-12)13-9(21)8(20)6(3-19)23-13/h2,4,6,8-9,13,19-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1

InChIKey

HTMSURYGGJVELG-HTVVRFAVSA-N

Compound name

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxy-4-methylsulfanylpyrrolo[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]+	356.10231	177.5
[M+Na]+	378.08425	186.3
[M-H]-	354.08775	179.6
[M+NH4]+	373.12885	188.1
[M+K]+	394.05819	182.9
[M+H-H2O]+	338.09229	171.5
[M+HCOO]-	400.09323	189.6
[M+CH3COO]-	414.10888	210.2
[M+Na-2H]-	376.06970	175.8
[M]+	355.09448	180.5
[M]-	355.09558	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.10231

177.5

[M+Na]+

378.08425

186.3

[M-H]-

354.08775

179.6

[M+NH4]+

373.12885

188.1

[M+K]+

394.05819

182.9

[M+H-H2O]+

338.09229

171.5

[M+HCOO]-

400.09323

189.6

[M+CH3COO]-

414.10888

210.2

[M+Na-2H]-

376.06970

175.8

[M]+

355.09448

180.5

[M]-

355.09558

180.5

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-methylsulfanyl-pyrrolo[2,3-d]pyrimidine-5-carboxamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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