Metabolite 6-oxo-famciclovir

Name

6-oxo-famciclovir

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

TK92L3A65X

CAS number

Not Available

Weight

Average: 337.3312
Monoisotopic: 337.138618743

Chemical Formula

C₁₄H₁₉N₅O₅

InChI Key

KQURMIWGELPUHQ-UHFFFAOYSA-N

InChI

InChI=1S/C14H19N5O5/c1-8(20)23-5-10(6-24-9(2)21)3-4-19-7-16-11-12(19)17-14(15)18-13(11)22/h7,10H,3-6H2,1-2H3,(H3,15,17,18,22)

IUPAC Name

2-[(acetyloxy)methyl]-4-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)butyl acetate

SMILES

CC(=O)OCC(CCN1C=NC2=C1NC(=N)N=C2O)COC(C)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01r6-9881000000-7b9ac30f11371010ebdb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0229000000-5a40e87c030a3b8fa9b1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9050000000-c855e5b534d0761ea15d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fe0-0396000000-2c4ff6c583a22f4b7f8b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9100000000-934969d7d6199617e2f4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9340000000-c3a4235c91c42978438b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0290000000-c2cad313a65597f4e88a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.4345564	predicted	DarkChem Lite v0.1.0
[M-H]-	162.90106	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.8771564	predicted	DarkChem Lite v0.1.0
[M+H]+	165.25905	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.2528564	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.3522	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties