CID 469868

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

Structural Information

Molecular Formula
C11H13IN4O5
SMILES
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)NN=C2N)I
InChI
InChI=1S/C11H13IN4O5/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
SFEJDVWRGQKIIY-TZQXKBMNSA-N
Compound name
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-iodo-6H-pyrrolo[2,3-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.99307 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.00035 174.3
[M+Na]+ 430.98229 177.8
[M-H]- 406.98579 168.7
[M+NH4]+ 426.02689 181.7
[M+K]+ 446.95623 179.6
[M+H-H2O]+ 390.99033 164.4
[M+HCOO]- 452.99127 185.0
[M+CH3COO]- 467.00692 204.7
[M+Na-2H]- 428.96774 162.4
[M]+ 407.99252 171.4
[M]- 407.99362 171.4
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.