Np mrd loader

Showing NP-Card for 5-amino-6-(5-phospho-D-ribosylamino)uracil (NP0339709)

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Record Information
Version2.0
Created at2024-09-11 23:10:07 UTC
Updated at2024-09-11 23:10:07 UTC
NP-MRD IDNP0339709
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-amino-6-(5-phospho-D-ribosylamino)uracil
Description Based on a literature review a small amount of articles have been published on 5-amino-6-(5-phospho-D-ribosylamino)uracil.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339709 (5-amino-6-(5-phospho-D-ribosylamino)uracil)


  Mrv2104 05272301422D          

 23 24  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    0.7634    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1472    0.7634    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 O   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  2  0  0  0  0
  3  5  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 22  1  0  0  0  0
M  CHG  2   5  -1   6  -1
M  END
Download

3D MOL for NP0339709 (5-amino-6-(5-phospho-D-ribosylamino)uracil)

Download
3D SDF for NP0339709 (5-amino-6-(5-phospho-D-ribosylamino)uracil)

  Mrv2104 05272301422D          

 23 24  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    0.7634    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1472    0.7634    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 O   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  2  0  0  0  0
  3  5  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 22  1  0  0  0  0
M  CHG  2   5  -1   6  -1
M  END
> <DATABASE_ID>
NP0339709

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C(NC2OC(COP([O-])([O-])=O)C(O)C2O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2

> <INCHI_KEY>
LZEXYCAGPMYXLX-UHFFFAOYNA-L

> <FORMULA>
C9H13N4O9P

> <MOLECULAR_WEIGHT>
352.197

> <EXACT_MASS>
352.043112172

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.65520277455679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl}methyl phosphate

> <JCHEM_LOGP>
-3.7151084476666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248803119147886

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255771173733019

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664026945598892

> <JCHEM_POLAR_SURFACE_AREA>
218.35999999999999

> <JCHEM_REFRACTIVITY>
77.6339

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(5-amino-2,6-dioxo-1,3-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl}methyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339709 (5-amino-6-(5-phospho-D-ribosylamino)uracil)
Download
PDB for NP0339709 (5-amino-6-(5-phospho-D-ribosylamino)uracil)
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       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.468  -0.115   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       2.468   1.425   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       2.468   2.965   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.928   1.425   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       4.008   1.425   0.000  0.00  0.00           O-1
HETATM    7  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.048  -3.330   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.477  -6.041   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.851  -7.448   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.287  -8.532   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.129 -10.100   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.035 -11.346   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       3.598 -10.261   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.693  -9.015   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.161  -9.176   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.319  -7.609   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.091  -2.854   0.000  0.00  0.00           O+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   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11                                                       
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23    7                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

Download
3D PDB for NP0339709 (5-amino-6-(5-phospho-D-ribosylamino)uracil)
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SMILES for NP0339709 (5-amino-6-(5-phospho-D-ribosylamino)uracil)
NC1=C(NC2OC(COP([O-])([O-])=O)C(O)C2O)NC(=O)NC1=O
Download
INCHI for NP0339709 (5-amino-6-(5-phospho-D-ribosylamino)uracil)
InChI=1/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H13N4O9P
Average Mass352.1970 Da
Monoisotopic Mass352.04311 Da
IUPAC Name{5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl}methyl phosphate
Traditional Name{5-[(5-amino-2,6-dioxo-1,3-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl}methyl phosphate
CAS Registry NumberNot Available
SMILES
NC1=C(NC2OC(COP([O-])([O-])=O)C(O)C2O)NC(=O)NC1=O
InChI Identifier
InChI=1/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2
InChI KeyLZEXYCAGPMYXLX-UHFFFAOYNA-L
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-3.7ChemAxon
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area218.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.63 m³·mol⁻¹ChemAxon
Polarizability28.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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