CID 145996610

Molnupiravir

Structural Information

Molecular Formula
C13H19N3O7
SMILES
CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NO)O)O
InChI
InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1
InChIKey
HTNPEHXGEKVIHG-QCNRFFRDSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

418
References

2006
Patents

329.1223 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12958 171.9
[M+Na]+ 352.11152 178.0
[M-H]- 328.11502 173.4
[M+NH4]+ 347.15612 181.2
[M+K]+ 368.08546 177.3
[M+H-H2O]+ 312.11956 164.1
[M+HCOO]- 374.12050 187.0
[M+CH3COO]- 388.13615 204.8
[M+Na-2H]- 350.09697 170.6
[M]+ 329.12175 173.2
[M]- 329.12285 173.2
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.