Np mrd loader

Record Information
Version2.0
Created at2025-05-10 09:48:14 UTC
Updated at2025-07-30 22:44:02 UTC
NP-MRD IDNP0351010
Natural Product DOIhttps://doi.org/10.57994/3997
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Arabinofuranosyl-arabinofuranosyl-hydroxy-dC
Description Based on a literature review very few articles have been published on 5-Arabinofuranosyl-arabinofuranosyl-hydroxy-dC.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H29N3O13
Average Mass507.4490 Da
Monoisotopic Mass507.17004 Da
IUPAC Name4-amino-5-{[(2R,3S,4S,5R)-5-({[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
Traditional Name4-amino-5-{[(2R,3S,4S,5R)-5-({[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)[C@H](O)[C@@H](CO)OC1OC[C@H]1O[C@]([H])(OC2=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C2N)[C@@]([H])(O)[C@@H]1O
InChI Identifier
InChI=1S/C19H29N3O13/c20-16-7(2-22(19(30)21-16)11-1-6(25)8(3-23)32-11)33-18-15(29)13(27)10(35-18)5-31-17-14(28)12(26)9(4-24)34-17/h2,6,8-15,17-18,23-29H,1,3-5H2,(H2,20,21,30)/t6-,8+,9+,10+,11+,12+,13+,14-,15-,17?,18-/m0/s1
InChI KeyXMNUMQIZXBDAOO-RVWFDKGSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)seetharamsing.b@ntu.edu.sgNanyang Technological UniversityBalamkundu Seetharamsing2025-05-10View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)seetharamsing.b@ntu.edu.sgNanyang Technological UniversityBalamkundu Seetharamsing2025-05-10View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)seetharamsing.b@ntu.edu.sgNanyang Technological UniversityBalamkundu Seetharamsing2025-05-10View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)seetharamsing.b@ntu.edu.sgNanyang Technological UniversityBalamkundu Seetharamsing2025-05-10View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)seetharamsing.b@ntu.edu.sgNanyang Technological UniversityBalamkundu Seetharamsing2025-05-10View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mosigvirus Mosigvirus phapec2
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-5ChemAxon
pKa (Strongest Acidic)11.97ChemAxon
pKa (Strongest Basic)2.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area246.45 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity107.9 m³·mol⁻¹ChemAxon
Polarizability47.32 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References