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Showing NP-Card for 6-Succinoaminopurine (NP0339212)

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Record Information
Version2.0
Created at2024-09-11 20:26:30 UTC
Updated at2024-09-11 20:26:30 UTC
NP-MRD IDNP0339212
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Succinoaminopurine
Description6-Succinoaminopurine, also known as succinoadenin or adenylsuccinate, belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. 6-Succinoaminopurine is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339212 (6-Succinoaminopurine)


  Mrv1652303102016502D          

 17 18  0  0  0  0            999 V2000
    9.3522   -8.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -9.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -8.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -9.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -8.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -9.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368   -8.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6217   -8.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368   -9.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -7.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -6.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -5.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -7.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -4.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -4.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -4.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
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3D MOL for NP0339212 (6-Succinoaminopurine)

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3D SDF for NP0339212 (6-Succinoaminopurine)

  Mrv1652303102016502D          

 17 18  0  0  0  0            999 V2000
    9.3522   -8.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -9.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -8.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -9.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -8.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -9.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368   -8.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6217   -8.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368   -9.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -7.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -6.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -5.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -7.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -4.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -4.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -4.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC(=O)NC1=C2NC=NC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N5O3/c15-5(1-2-6(16)17)14-9-7-8(11-3-10-7)12-4-13-9/h3-4H,1-2H2,(H,16,17)(H2,10,11,12,13,14,15)

> <INCHI_KEY>
PQBHLXAMWLYHTB-UHFFFAOYSA-N

> <FORMULA>
C9H9N5O3

> <MOLECULAR_WEIGHT>
235.1995

> <EXACT_MASS>
235.070539179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.645777763190196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(7H-purin-6-yl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.8022509588751967

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.784912939167882

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7660361616182723

> <JCHEM_PKA_STRONGEST_BASIC>
2.079911078695008

> <JCHEM_POLAR_SURFACE_AREA>
120.86000000000001

> <JCHEM_REFRACTIVITY>
59.275400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(7H-purin-6-yl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339212 (6-Succinoaminopurine)
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PDB for NP0339212 (6-Succinoaminopurine)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      17.457 -15.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.457 -17.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.124 -15.177   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      16.124 -18.257   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      14.790 -15.947   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      14.790 -17.487   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      18.922 -15.471   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      19.827 -16.717   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      18.922 -17.963   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      16.124 -13.637   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.790 -12.867   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.790 -11.327   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.456 -10.557   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.456 -13.637   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.456  -9.017   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.122  -8.247   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.790  -8.247   0.000  0.00  0.00           O+0
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5   10                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8                                                       
CONECT   10    3   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   15                                                       
CONECT   14   11                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0339212 (6-Succinoaminopurine)
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SMILES for NP0339212 (6-Succinoaminopurine)
OC(=O)CCC(=O)NC1=C2NC=NC2=NC=N1
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INCHI for NP0339212 (6-Succinoaminopurine)
InChI=1S/C9H9N5O3/c15-5(1-2-6(16)17)14-9-7-8(11-3-10-7)12-4-13-9/h3-4H,1-2H2,(H,16,17)(H2,10,11,12,13,14,15)
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View in JSmol
Synonyms
ValueSource
AdenylsuccinateHMDB
Adenylsuccinic acidHMDB
SuccinoadeninHMDB
SuccinoadenineHMDB
3-[(9H-Purin-6-yl)-C-hydroxycarbonimidoyl]propanoateGenerator
Chemical FormulaC9H9N5O3
Average Mass235.1995 Da
Monoisotopic Mass235.07054 Da
IUPAC Name3-[(7H-purin-6-yl)carbamoyl]propanoic acid
Traditional Name3-[(7H-purin-6-yl)carbamoyl]propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(=O)NC1=C2NC=NC2=NC=N1
InChI Identifier
InChI=1S/C9H9N5O3/c15-5(1-2-6(16)17)14-9-7-8(11-3-10-7)12-4-13-9/h3-4H,1-2H2,(H,16,17)(H2,10,11,12,13,14,15)
InChI KeyPQBHLXAMWLYHTB-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 purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassImidazopyrimidines  
Sub ClassPurines and purine derivatives  
Direct ParentPurines and purine derivatives  
Alternative Parents
Substituents
  • Purine
    • 

  • N-arylamide
    • 

  • Fatty amide
    • 

  • Pyrimidine
    • 

  • Imidolactam
    • 

  • Fatty acyl
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Azole
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen 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-0.95ALOGPS
logP-0.8ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)2.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area120.86 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.28 m³·mol⁻¹ChemAxon
Polarizability21.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013204  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029330  
KNApSAcK IDNot Available
Chemspider ID11979132  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18877593  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available