CID 6482629

(2r,3r,4s,5r)-2-[(8-aminopyrimido[5,4-d]pyrimidin-4-yl)amino]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula

SMILES

C1=NC2=C(C(=N1)N)N=CN=C2N[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C11H14N6O4/c12-9-5-6(14-2-15-9)10(16-3-13-5)17-11-8(20)7(19)4(1-18)21-11/h2-4,7-8,11,18-20H,1H2,(H2,12,14,15)(H,13,16,17)/t4-,7-,8-,11-/m1/s1

InChIKey

IHGZYTMKBPUIQA-TZQXKBMNSA-N

Compound name

(2R,3R,4S,5R)-2-[(8-aminopyrimido[5,4-d]pyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

Related CIDs

2D Structure

1
Annotation Hits: 4
References: 1
Patents: 294.10767 Da
Monoisotopic Mass: -1.6
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]+	295.11495	165.4
[M+Na]+	317.09689	173.7
[M-H]-	293.10039	165.4
[M+NH4]+	312.14149	174.2
[M+K]+	333.07083	170.0
[M+H-H2O]+	277.10493	156.4
[M+HCOO]-	339.10587	179.9
[M+CH3COO]-	353.12152	174.5
[M+Na-2H]-	315.08234	169.3
[M]+	294.10712	163.0
[M]-	294.10822	163.0

Literature stripe

Patent stripe