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Showing NP-Card for β-nicotinamide D-ribonucleotide (NP0339764)

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Record Information
Version2.0
Created at2024-09-11 23:26:14 UTC
Updated at2024-09-11 23:26:14 UTC
NP-MRD IDNP0339764
Secondary Accession NumbersNone
Natural Product Identification
Common Nameβ-nicotinamide D-ribonucleotide
Description Based on a literature review very few articles have been published on β-nicotinamide D-ribonucleotide.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339764 (β-nicotinamide D-ribonucleotide)


  Mrv2104 05272301582D          

 22 23  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 14 22  2  0  0  0  0
M  CHG  3   4  -1   6  -1  14   1
M  END
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3D MOL for NP0339764 (β-nicotinamide D-ribonucleotide)

Download
3D SDF for NP0339764 (β-nicotinamide D-ribonucleotide)

  Mrv2104 05272301582D          

 22 23  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 14 22  2  0  0  0  0
M  CHG  3   4  -1   6  -1  14   1
M  END
> <DATABASE_ID>
NP0339764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C1=CC=C[N+](=C1)C1OC(COP([O-])([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1

> <INCHI_KEY>
DAYLJWODMCOQEW-UHFFFAOYNA-M

> <FORMULA>
C11H14N2O8P

> <MOLECULAR_WEIGHT>
333.213

> <EXACT_MASS>
333.049325997

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.108040158993237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1lambda5-pyridin-1-ylium

> <JCHEM_LOGP>
-6.244347915138411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.238873946084937

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2136809571556022

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6270478204786503

> <JCHEM_POLAR_SURFACE_AREA>
169.08

> <JCHEM_REFRACTIVITY>
69.46400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339764 (β-nicotinamide D-ribonucleotide)
Download
PDB for NP0339764 (β-nicotinamide D-ribonucleotide)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       2.667   1.540   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       1.127   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O-1
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.310  -6.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.215  -8.096   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -4.936  -5.443   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

Download
3D PDB for NP0339764 (β-nicotinamide D-ribonucleotide)
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SMILES for NP0339764 (β-nicotinamide D-ribonucleotide)
NC(=O)C1=CC=C[N+](=C1)C1OC(COP([O-])([O-])=O)C(O)C1O
Download
INCHI for NP0339764 (β-nicotinamide D-ribonucleotide)
InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H14N2O8P
Average Mass333.2130 Da
Monoisotopic Mass333.04933 Da
IUPAC Name3-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1lambda5-pyridin-1-ylium
Traditional Name3-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1lambda5-pyridin-1-ylium
CAS Registry NumberNot Available
SMILES
NC(=O)C1=CC=C[N+](=C1)C1OC(COP([O-])([O-])=O)C(O)C1O
InChI Identifier
InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1
InChI KeyDAYLJWODMCOQEW-UHFFFAOYNA-M
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-6.2ChemAxon
pKa (Strongest Acidic)1.21ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area169.08 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.46 m³·mol⁻¹ChemAxon
Polarizability29.11 ųChemAxon
Number of Rings2ChemAxon
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 LinkNicotinamide mononucleotide  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References