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Record Information
Version2.0
Created at2022-09-12 04:10:15 UTC
Updated at2022-09-12 04:10:15 UTC
NP-MRD IDNP0324225
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,3r,5r,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3s,6'ar,7's,9'r)-6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-6',7'-dihydro-5'h-spiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate
Description(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl (3S,6'aR,7'S,9'R)-6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-5',6',6'a,7',9',10'-hexahydrospiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Based on a literature review very few articles have been published on (2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl (3S,6'aR,7'S,9'R)-6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-5',6',6'a,7',9',10'-hexahydrospiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate.
Structure
Thumb
Synonyms
ValueSource
(2R,3R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl (3S,6'ar,7's,9'r)-6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-5',6',6'a,7',9',10'-hexahydrospiro[indole-3,8'-pyrido[1,2-F]pteridine]-7'-carboxylic acidGenerator
Chemical FormulaC25H26BrN5O13
Average Mass684.4090 Da
Monoisotopic Mass683.07105 Da
IUPAC Name(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl (3S,6'aR,7'S,9'R)-6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-5',6',6'a,7',9',10'-hexahydrospiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate
Traditional Name(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl (3S,6'aR,7'S,9'R)-6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-6',7'-dihydro-5'H-spiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate
CAS Registry NumberNot Available
SMILES
C[C@]1(O)C(=O)N2C3=C(O)N=C(O)N=C3NC[C@]2(O)[C@@H](C(=O)OC2[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]2O)[C@@]11C(O)=NC2=CC(Br)=CC=C12
InChI Identifier
InChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,10-16,32-36,42-43H,5H2,1H3,(H,28,39)(H3,27,29,30,37,41)/t10?,11-,12-,13-,14+,15?,16-,23+,24+,25+/m1/s1
InChI KeyBYUCWVNHAZPTMA-RVJSENRVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassNot Available
Direct ParentPteridines and derivatives
Alternative Parents
Substituents
  • Pteridine
  • Indole or derivatives
  • Dihydroindole
  • Piperidinecarboxylic acid
  • Cyclohexanol
  • Delta-lactam
  • Piperidinone
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Cyclitol or derivatives
  • Aryl bromide
  • Aryl halide
  • Benzenoid
  • Piperidine
  • Pyrimidine
  • Cyclic alcohol
  • Heteroaromatic compound
  • Vinylogous amide
  • Tertiary carboxylic acid amide
  • Tertiary alcohol
  • Amino acid or derivatives
  • Urea
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Carboxylic acid ester
  • Secondary amine
  • Polyol
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Alkanolamine
  • Carboxylic acid derivative
  • Amine
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organohalogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organobromide
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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-1.9ChemAxon
pKa (Strongest Acidic)2.85ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area299.08 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity147.95 m³·mol⁻¹ChemAxon
Polarizability59.34 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2299054
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3034617
PDB IDNot Available
ChEBI ID184922
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]