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Showing NP-Card for (1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol (NP0295618)

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Record Information
Version2.0
Created at2022-09-10 04:42:01 UTC
Updated at2022-09-10 04:42:01 UTC
NP-MRD IDNP0295618
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol
Description (1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol is found in Morus alba.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0295618 ((1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol)


  Mrv1652309102206422D          

 11 12  0  0  1  0            999 V2000
    2.9444    1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6257    1.1155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9807    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.7382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3940    0.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9444   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6130    0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  3  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
Download

3D MOL for NP0295618 ((1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol)

     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.8199   -2.4451   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382   -1.2880    0.4229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300   -1.0487    0.6297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5692   -0.7829   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    0.7068   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    1.1840    0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0384    0.1795    1.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    1.1610    0.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4261    2.1962   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -0.1403   -0.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7031   -0.2148   -0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -2.3681   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -1.3934    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -1.9376    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -1.3911   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543   -0.9695   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    0.8980   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.2177   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    2.1899    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.2430    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    1.1874    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    2.7943   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.1363   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    0.1578    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  7  3  1  0
  1 12  1  0
  2 13  1  1
  3 14  1  1
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  1
  7 20  1  0
  8 21  1  1
  9 22  1  0
 10 23  1  6
 11 24  1  0
M  END
Download

3D SDF for NP0295618 ((1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol)


  Mrv1652309102206422D          

 11 12  0  0  1  0            999 V2000
    2.9444    1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6257    1.1155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9807    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.7382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3940    0.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9444   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6130    0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  3  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0295618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H]2CC[C@H](N2)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c9-5-3-1-2-4(8-3)6(10)7(5)11/h3-11H,1-2H2/t3-,4+,5+,6-,7-

> <INCHI_KEY>
SYOMWKCHPLIBRY-UUGMBHAOSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.185

> <EXACT_MASS>
159.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.8290180959115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4R,5S)-8-azabicyclo[3.2.1]octane-2,3,4-triol

> <JCHEM_LOGP>
-1.7300766343333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.00117256277925

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.88279862397756

> <JCHEM_PKA_STRONGEST_BASIC>
9.532906598963637

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
37.4933

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,5S)-8-azabicyclo[3.2.1]octane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0295618 ((1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol)

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PDB for NP0295618 ((1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       5.496   2.944   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.536   1.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.035   2.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.831   1.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.831  -0.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.035  -1.378   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.602   0.352   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.536  -1.035   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.496  -2.239   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.204   0.352   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.744   0.352   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    3                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0295618 ((1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol)
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SMILES for NP0295618 ((1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol)
O[C@H]1[C@H]2CC[C@H](N2)[C@@H](O)[C@@H]1O
Download
INCHI for NP0295618 ((1r,2s,3r,4r,5s)-8-azabicyclo[3.2.1]octane-2,3,4-triol)
InChI=1S/C7H13NO3/c9-5-3-1-2-4(8-3)6(10)7(5)11/h3-11H,1-2H2/t3-,4+,5+,6-,7-
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H13NO3
Average Mass159.1850 Da
Monoisotopic Mass159.08954 Da
IUPAC Name(1R,2S,3R,4R,5S)-8-azabicyclo[3.2.1]octane-2,3,4-triol
Traditional Name(1R,2S,3R,4R,5S)-8-azabicyclo[3.2.1]octane-2,3,4-triol
CAS Registry NumberNot Available
SMILES
O[C@H]1[C@H]2CC[C@H](N2)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C7H13NO3/c9-5-3-1-2-4(8-3)6(10)7(5)11/h3-11H,1-2H2/t3-,4+,5+,6-,7-
InChI KeySYOMWKCHPLIBRY-UUGMBHAOSA-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 Origin
Species NameSourceReference
Morus albaLOTUS Database
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-1.7ChemAxon
pKa (Strongest Acidic)12.88ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area72.72 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.49 m³·mol⁻¹ChemAxon
Polarizability15.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]