CID 469866

4-amino-3-chloro-1-(.beta.-d-ribofuranosyl)-pyrrolo[2,3-d]pyridazin-7-one

Structural Information

Molecular Formula
C11H13ClN4O5
SMILES
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)NN=C2N)Cl
InChI
InChI=1S/C11H13ClN4O5/c12-3-1-16(6-5(3)9(13)14-15-10(6)20)11-8(19)7(18)4(2-17)21-11/h1,4,7-8,11,17-19H,2H2,(H2,13,14)(H,15,20)/t4-,7-,8-,11-/m1/s1
InChIKey
SJIYHGBQUCNHKW-TZQXKBMNSA-N
Compound name
4-amino-3-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.05743 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06471 167.7
[M+Na]+ 339.04665 179.3
[M-H]- 315.05015 168.8
[M+NH4]+ 334.09125 179.9
[M+K]+ 355.02059 174.1
[M+H-H2O]+ 299.05469 161.9
[M+HCOO]- 361.05563 178.7
[M+CH3COO]- 375.07128 178.1
[M+Na-2H]- 337.03210 167.0
[M]+ 316.05688 169.3
[M]- 316.05798 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.