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Showing NP-Card for (S)-Argpyrimidine (NP0335872)

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Record Information
Version2.0
Created at2024-09-11 03:38:55 UTC
Updated at2024-09-11 03:38:55 UTC
NP-MRD IDNP0335872
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-Argpyrimidine
Description Based on a literature review very few articles have been published on (S)-Argpyrimidine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335872 ((S)-Argpyrimidine)


  Mrv2104 05262306112D          

 18 18  0  0  0  0            999 V2000
   -2.8588    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
Download

3D MOL for NP0335872 ((S)-Argpyrimidine)

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3D SDF for NP0335872 ((S)-Argpyrimidine)

  Mrv2104 05262306112D          

 18 18  0  0  0  0            999 V2000
   -2.8588    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NC(NCCCC(N)C(O)=O)=NC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C11H18N4O3/c1-6-9(16)7(2)15-11(14-6)13-5-3-4-8(12)10(17)18/h8,16H,3-5,12H2,1-2H3,(H,17,18)(H,13,14,15)

> <INCHI_KEY>
DCPBQSFZQHFSMR-UHFFFAOYNA-N

> <FORMULA>
C11H18N4O3

> <MOLECULAR_WEIGHT>
254.29

> <EXACT_MASS>
254.137890456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.15067495043258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-[(5-hydroxy-4,6-dimethylpyrimidin-2-yl)amino]pentanoic acid

> <JCHEM_LOGP>
-2.6425698777672753

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.699787983534538

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3964356978312624

> <JCHEM_PKA_STRONGEST_BASIC>
9.287061989454582

> <JCHEM_POLAR_SURFACE_AREA>
121.36

> <JCHEM_REFRACTIVITY>
67.31569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
argpyrimidine

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335872 ((S)-Argpyrimidine)
Download
PDB for NP0335872 ((S)-Argpyrimidine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.336   0.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.336  -0.759   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.003  -1.530   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.673  -0.759   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.673   0.782   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.003   1.548   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.667   1.548   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.667  -1.530   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.003   3.089   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334  -1.530   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.004  -0.759   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.329  -1.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.665  -0.759   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.998  -1.530   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.337  -0.759   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.998  -3.089   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       6.667  -1.530   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.337   0.782   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    9                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    6                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17   18                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

Download
3D PDB for NP0335872 ((S)-Argpyrimidine)
Download
SMILES for NP0335872 ((S)-Argpyrimidine)
CC1=NC(NCCCC(N)C(O)=O)=NC(C)=C1O
Download
INCHI for NP0335872 ((S)-Argpyrimidine)
InChI=1/C11H18N4O3/c1-6-9(16)7(2)15-11(14-6)13-5-3-4-8(12)10(17)18/h8,16H,3-5,12H2,1-2H3,(H,17,18)(H,13,14,15)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H18N4O3
Average Mass254.2900 Da
Monoisotopic Mass254.13789 Da
IUPAC Name2-amino-5-[(5-hydroxy-4,6-dimethylpyrimidin-2-yl)amino]pentanoic acid
Traditional Nameargpyrimidine
CAS Registry NumberNot Available
SMILES
CC1=NC(NCCCC(N)C(O)=O)=NC(C)=C1O
InChI Identifier
InChI=1/C11H18N4O3/c1-6-9(16)7(2)15-11(14-6)13-5-3-4-8(12)10(17)18/h8,16H,3-5,12H2,1-2H3,(H,17,18)(H,13,14,15)
InChI KeyDCPBQSFZQHFSMR-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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-2.6ChemAxon
pKa (Strongest Acidic)1.4ChemAxon
pKa (Strongest Basic)9.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.36 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity67.32 m³·mol⁻¹ChemAxon
Polarizability27.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 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