CID 135538696

3,6-diamino-1-.beta.-d-ribofuranosylpyrazolo[3,4-d]pyrimidin-4(5h)-one

Structural Information

Molecular Formula
C10H14N6O5
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=N2)N)C(=O)NC(=N3)N)O)O)O
InChI
InChI=1S/C10H14N6O5/c11-6-3-7(13-10(12)14-8(3)20)16(15-6)9-5(19)4(18)2(1-17)21-9/h2,4-5,9,17-19H,1H2,(H2,11,15)(H3,12,13,14,20)/t2-,4-,5-,9-/m1/s1
InChIKey
DSVMAYMQWZLWDE-UBBGWMJQSA-N
Compound name
3,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.10257 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10985 165.3
[M+Na]+ 321.09179 175.7
[M-H]- 297.09529 165.3
[M+NH4]+ 316.13639 175.4
[M+K]+ 337.06573 171.8
[M+H-H2O]+ 281.09983 158.1
[M+HCOO]- 343.10077 180.4
[M+CH3COO]- 357.11642 175.0
[M+Na-2H]- 319.07724 165.1
[M]+ 298.10202 163.6
[M]- 298.10312 163.6
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.