CID 15955045

2-[4-amino-5-(amino-hydroxyamino-methyl)-pyrrolo[2,3-d]pyrimidin-7-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C12H16N6O5
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N)/C(=N\O)/N
InChI
InChI=1S/C12H16N6O5/c13-9(17-22)4-1-18(11-6(4)10(14)15-3-16-11)12-8(21)7(20)5(2-19)23-12/h1,3,5,7-8,12,19-22H,2H2,(H2,13,17)(H2,14,15,16)/t5-,7-,8+,12-/m1/s1
InChIKey
UJSNJRHHJZOXPZ-GVYNHYCVSA-N
Compound name
4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.11823 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12551 169.6
[M+Na]+ 347.10745 177.6
[M-H]- 323.11095 171.7
[M+NH4]+ 342.15205 180.1
[M+K]+ 363.08139 175.1
[M+H-H2O]+ 307.11549 162.1
[M+HCOO]- 369.11643 187.1
[M+CH3COO]- 383.13208 209.2
[M+Na-2H]- 345.09290 169.9
[M]+ 324.11768 168.2
[M]- 324.11878 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.