Metabolite 9-β-D-arabinofuranosylguanine

Name
9-β-D-arabinofuranosylguanine
Description
Not Available
Structure
Similar Structures
Synonyms
ara-G
UNII
0Z99WX0GPF
CAS number
38819-10-2
Weight
Average: 282.236
Monoisotopic: 282.083843506
Chemical Formula
C10H12N5O5
InChI Key
QFXYYZOMRMBRPL-FJFJXFQQSA-N
InChI
InChI=1S/C10H12N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6+,9-/m1/s1
IUPAC Name
2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-8-yl
SMILES
NC1=NC2=C(N=[C]N2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0910000000-9cb51c0bc116198c7e90
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0900000000-b75fe1b394500b8ba3d6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0920000000-da93f6c38efd01ef3251
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Human Metabolome Database
HMDB0061067
ZINC
ZINC000100054821
Predicted Properties
PropertyValueSource
logP-3.1Chemaxon
pKa (Strongest Acidic)10Chemaxon
pKa (Strongest Basic)-0.58Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area155.22 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity63.71 m3·mol-1Chemaxon
Polarizability25.14 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon