Metabolite 5-Acetylamino-6-formylamino-3-methyluracil

Name
5-Acetylamino-6-formylamino-3-methyluracil
Description
Not Available
Structure
Synonyms
Not Available
UNII
LQW8YAU3VF
CAS number
Not Available
Weight
Average: 226.1894
Monoisotopic: 226.070204828
Chemical Formula
C8H10N4O4
InChI Key
RDZNZFGKEVDNPK-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)
IUPAC Name
N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
SMILES
CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-02aj-0920000000-16da22a4333f0fee7510
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-0fedcd106a41fd5a8be9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0690000000-6626c2bf8d14de0efe15
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1960000000-b94cc28307c88b185ad4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056u-1940000000-6ea9838ee36ef7c71fa4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-8900000000-577988c30dc16b78090f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-5900000000-216413aa66aa3cccf4a8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.6754144
predicted
DarkChem Lite v0.1.0
[M-H]-154.3791144
predicted
DarkChem Lite v0.1.0
[M-H]-138.51193
predicted
DeepCCS 1.0 (2019)
[M+H]+155.2431144
predicted
DarkChem Lite v0.1.0
[M+H]+153.8940144
predicted
DarkChem Lite v0.1.0
[M+H]+140.90749
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.6363144
predicted
DarkChem Lite v0.1.0
[M+Na]+153.4795144
predicted
DarkChem Lite v0.1.0
[M+Na]+148.10214
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0011105
KEGG Compound
C16365
ChemSpider
97287
ChEBI
32643
ZINC
ZINC000002570884
Predicted Properties
PropertyValueSource
Water Solubility0.534 mg/mLALOGPS
logP-0.74ALOGPS
logP-2.4Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.02Chemaxon
pKa (Strongest Basic)-5.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area107.61 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity61.82 m3·mol-1Chemaxon
Polarizability20.46 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon