Metabolite Cidofovir diphosphate

Name

Cidofovir diphosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

AAL7JQR6CU

CAS number

Not Available

Weight

Average: 359.168
Monoisotopic: 359.028353071

Chemical Formula

C₈H₁₅N₃O₉P₂

InChI Key

SZWFTLGNTAKMDI-LURJTMIESA-N

InChI

InChI=1S/C8H15N3O9P2/c9-7-1-2-11(8(13)10-7)3-6(4-12)19-5-21(14,15)20-22(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H2,9,10,13)(H2,16,17,18)/t6-/m0/s1

IUPAC Name

{[({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

SMILES

NC1=NC(=O)N(C[C@@H](CO)OCP(O)(=O)OP(O)(O)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0059000000-cabfc00205f4cd2c07fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aor-0009000000-10517b301a091e9103f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02tc-1965000000-3964799b57e9b518374a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-2019000000-fdd6db7ea0a8bebc987e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xs-6900000000-29e673bf9ceb81d58697
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-9111000000-27729177cc0d12659fc8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.24706	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.19543	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.01051	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties