Metabolite GS-606965

Name
GS-606965
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
OOL8KAC85O
CAS number
Not Available
Weight
Average: 340.2
Monoisotopic: 340.04718058
Chemical Formula
C10H14FN2O8P
InChI Key
JAJZLQMRDFLNSW-WDKMEHGUSA-N
InChI
InChI=1S/C10H14FN2O8P/c1-10(11)7(15)5(4-20-22(17,18)19)21-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5?,7-,8-,10-/m1/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}phosphonic acid
SMILES
C[C@@]1(F)[C@H](O)C(COP(O)(O)=O)O[C@H]1N1C=CC(=O)NC1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0019000000-60da8ee4c814b21685a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9004000000-f6cc073e68a2e736edae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-ce35372fcd0fb6b137e7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ec-5911000000-2df20e0cd2402e417c25
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9110000000-d20296d3f0db0db2f1f6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007o-3980000000-cab7b1975980b76c3d14
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.98271
predicted
DeepCCS 1.0 (2019)
[M+H]+172.34071
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.24118
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility8.69 mg/mLALOGPS
logP-0.76ALOGPS
logP-1.4Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.22Chemaxon
pKa (Strongest Basic)-3.9Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area145.63 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity66.38 m3·mol-1Chemaxon
Polarizability27.73 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon