Metabolite GS-56650

Name

GS-56650

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 453.36
Monoisotopic: 453.131244558

Chemical Formula

C₁₆H₂₅FN₃O₉P

InChI Key

IPNWIJCJSQLNQC-YAWKKRDBSA-N

InChI

InChI=1S/C16H25FN3O9P/c1-8(2)28-13(23)9(3)19-30(25,26)27-7-10-12(22)16(4,17)14(29-10)20-6-5-11(21)18-15(20)24/h5-6,8-10,12,14,22H,7H2,1-4H3,(H,18,21,24)(H2,19,25,26)/t9-,10?,12+,14+,16+/m0/s1

IUPAC Name

{[(3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}({[(2S)-1-oxo-1-(propan-2-yloxy)propan-2-yl]amino})phosphinic acid

SMILES

CC(C)OC(=O)[C@H](C)N[P@](O)(=O)OCC1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O

Reactions

Sofosbuvir

GS-56650
- GS-56650
  
  GS-606965
  - GS-606965
    
    GS-461203

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-2922800000-7c710ad10b42e716e543
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-3321900000-fab7fe02764de21ca36a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0h93-3900000000-151174d791db6134f15f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fdk-3916500000-26c3ed269184656bdcd0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-5900000000-ec106ee779d3a68bb272
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6s-5901300000-bc78adf9504519a422e9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.92902	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.19771	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.10039	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.77 mg/mL	ALOGPS
logP	-0.05	ALOGPS
logP	-0.75	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.47	Chemaxon
pKa (Strongest Basic)	-3.9	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	163.73 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	97.33 m³·mol^-1	Chemaxon
Polarizability	40.91 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite GS-56650

Structure for GS-56650

Collision Cross Sections (CCS)