CID 135521877

6-chloromethyl-2-(1-.beta.-d-ribofuranosyl-5-aminoimidazol-4-yl)-4-pyrimidone

Structural Information

Molecular Formula
C13H16ClN5O5
SMILES
C1=C(N=C(NC1=O)C2=C(N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)CCl
InChI
InChI=1S/C13H16ClN5O5/c14-2-5-1-7(21)18-12(17-5)8-11(15)19(4-16-8)13-10(23)9(22)6(3-20)24-13/h1,4,6,9-10,13,20,22-23H,2-3,15H2,(H,17,18,21)/t6-,9-,10-,13-/m1/s1
InChIKey
OSZKVJHNMHQQAT-ZRFIDHNTSA-N
Compound name
2-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazol-4-yl]-4-(chloromethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.08398 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.09126 179.8
[M+Na]+ 380.07320 189.2
[M-H]- 356.07670 181.5
[M+NH4]+ 375.11780 187.4
[M+K]+ 396.04714 183.8
[M+H-H2O]+ 340.08124 171.7
[M+HCOO]- 402.08218 188.9
[M+CH3COO]- 416.09783 205.5
[M+Na-2H]- 378.05865 176.2
[M]+ 357.08343 179.6
[M]- 357.08453 179.6
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.