CID 504740

9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-iodo-2,3-dihydro-1h-purin-6-one

Structural Information

Molecular Formula
C10H13IN4O5
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(NC2=O)I
InChI
InChI=1S/C10H13IN4O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9-10,13,16-18H,1H2,(H,14,19)/t3-,5-,6-,9-,10?/m1/s1
InChIKey
DLJYDXHEWDCECD-RVISBKTGSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iodo-2,3-dihydro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.99307 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.00035 168.7
[M+Na]+ 418.98229 169.7
[M-H]- 394.98579 159.9
[M+NH4]+ 414.02689 174.8
[M+K]+ 434.95623 171.7
[M+H-H2O]+ 378.99033 158.8
[M+HCOO]- 440.99127 172.9
[M+CH3COO]- 455.00692 197.7
[M+Na-2H]- 416.96774 155.4
[M]+ 395.99252 161.7
[M]- 395.99362 161.7
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.