CID 470032

4,6-diamino-7-[(1,3-dihydroxy-2-propoxy)methyl]pyrrolo[2,3-d]-pyrimidine-5-carboxamide

Structural Information

Molecular Formula

C₁₁H₁₆N₆O₄

SMILES

C1=NC(=C2C(=C(N(C2=N1)COC(CO)CO)N)C(=O)N)N

InChI

InChI=1S/C11H16N6O4/c12-8-6-7(10(14)20)9(13)17(11(6)16-3-15-8)4-21-5(1-18)2-19/h3,5,18-19H,1-2,4,13H2,(H2,14,20)(H2,12,15,16)

InChIKey

CXTDQTHAVMULHE-UHFFFAOYSA-N

Compound name

4,6-diamino-7-(1,3-dihydroxypropan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 296.1233 Da
Monoisotopic Mass: -2.1
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]+	297.130576	163.3
[M+Na]+	319.112518	171.3
[M-H]-	295.116024	161.6
[M+NH4]+	314.157123	174.8
[M+K]+	335.086458	168.4
[M+H-H2O]+	279.120560	155.2
[M+HCOO]-	341.121501	182.5
[M+CH3COO]-	355.137151	206.9
[M+Na-2H]-	317.097966	165.1
[M]+	296.12275142	163.1
[M]-	296.12384858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.