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Showing NP-Card for 7-Azaindolizine (NP0337012)

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Record Information
Version2.0
Created at2024-09-11 08:53:04 UTC
Updated at2024-09-11 08:53:05 UTC
NP-MRD IDNP0337012
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-Azaindolizine
Description7-Azaindolizine, also known as 5-FUDR or FDUR, belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. 7-Azaindolizine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337012 (7-Azaindolizine)


  Mrv0541 05061307132D          

  9 10  0  0  0  0            999 V2000
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for NP0337012 (7-Azaindolizine)

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3D SDF for NP0337012 (7-Azaindolizine)

  Mrv0541 05061307132D          

  9 10  0  0  0  0            999 V2000
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1=CN2C=CN=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2/c1-2-7-6-8-3-5-9(7)4-1/h1-6H

> <INCHI_KEY>
QSLLFYVBWXWUQT-UHFFFAOYSA-N

> <FORMULA>
C7H6N2

> <MOLECULAR_WEIGHT>
118.1359

> <EXACT_MASS>
118.053098202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.105811901804318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolo[1,2-a]pyrazine

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.3920873693333333

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5840306779574048

> <JCHEM_POLAR_SURFACE_AREA>
17.3

> <JCHEM_REFRACTIVITY>
35.983799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolo[1,2-a]pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337012 (7-Azaindolizine)
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PDB for NP0337012 (7-Azaindolizine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.787   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    4                                                       
CONECT    2    1    7                                                       
CONECT    3    5    8                                                       
CONECT    4    1    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7    8                                                       
CONECT    7    2    6    9                                                  
CONECT    8    3    6                                                       
CONECT    9    4    5    7                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END

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3D PDB for NP0337012 (7-Azaindolizine)
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SMILES for NP0337012 (7-Azaindolizine)
C1=CN2C=CN=CC2=C1
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INCHI for NP0337012 (7-Azaindolizine)
InChI=1S/C7H6N2/c1-2-7-6-8-3-5-9(7)4-1/h1-6H
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Synonyms
ValueSource
2'-Deoxy-5'-fluoro-uridineHMDB
2'-Deoxy-5-fluoro-uridineHMDB
2'-Deoxy-5-fluorouridineHMDB
3a,6-DiazaindeneHMDB
5-Fluoro deoxy uridineHMDB
5-Fluoro-2'-deoxyuridineHMDB
5-FLUORODEOXYURIDINEHMDB
5-Fluorouracil 2'-deoxyribosideHMDB
5-Fluorouracil deoxyribosideHMDB
5-FUDRHMDB
DeoxyfluorouridineHMDB
FDURHMDB
FdurdHMDB
FloxuridinHMDB
FloxuridineHMDB
FUDRHMDB
Chemical FormulaC7H6N2
Average Mass118.1359 Da
Monoisotopic Mass118.05310 Da
IUPAC Namepyrrolo[1,2-a]pyrazine
Traditional Namepyrrolo[1,2-a]pyrazine
CAS Registry NumberNot Available
SMILES
C1=CN2C=CN=CC2=C1
InChI Identifier
InChI=1S/C7H6N2/c1-2-7-6-8-3-5-9(7)4-1/h1-6H
InChI KeyQSLLFYVBWXWUQT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolopyrazines  
Sub ClassNot Available
Direct ParentPyrrolopyrazines  
Alternative Parents
Substituents
  • Pyrrolopyrazine
    • 

  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen 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
logP0.88ALOGPS
logP0.39ChemAxon
logS-0.3ALOGPS
pKa (Strongest Basic)-0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.98 m³·mol⁻¹ChemAxon
Polarizability12.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033576  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011649  
KNApSAcK IDNot Available
Chemspider ID9194025  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11018843  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available