PubChemLite - 7-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carboxamidine (C13H18N6O4)

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)N

InChI

InChI=1S/C13H18N6O4/c1-16-11-7-5(10(14)15)2-19(12(7)18-4-17-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H3,14,15)(H,16,17,18)/t6-,8-,9-,13-/m1/s1

InChIKey

IHFBOQCTXDHXDJ-HTVVRFAVSA-N

Compound name

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-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]+	323.14623	171.9
[M+Na]+	345.12817	179.7
[M-H]-	321.13167	174.2
[M+NH4]+	340.17277	182.8
[M+K]+	361.10211	176.5
[M+H-H2O]+	305.13621	164.3
[M+HCOO]-	367.13715	189.5
[M+CH3COO]-	381.15280	210.6
[M+Na-2H]-	343.11362	172.4
[M]+	322.13840	170.4
[M]-	322.13950	170.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.14623

171.9

[M+Na]+

345.12817

179.7

[M-H]-

321.13167

174.2

[M+NH4]+

340.17277

182.8

[M+K]+

361.10211

176.5

[M+H-H2O]+

305.13621

164.3

[M+HCOO]-

367.13715

189.5

[M+CH3COO]-

381.15280

210.6

[M+Na-2H]-

343.11362

172.4

[M]+

322.13840

170.4

[M]-

322.13950

170.4

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]-4-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carboxamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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