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Showing NP-Card for 1-Hydroxy-2-oxopropyl tetrahydropterin (NP0339377)

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Record Information
Version2.0
Created at2024-09-11 21:31:59 UTC
Updated at2024-09-11 21:32:00 UTC
NP-MRD IDNP0339377
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Hydroxy-2-oxopropyl tetrahydropterin
Description 1-Hydroxy-2-oxopropyl tetrahydropterin was first documented in 2019 (PMID: 31805976). Based on a literature review very few articles have been published on 1-Hydroxy-2-oxopropyl tetrahydropterin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339377 (1-Hydroxy-2-oxopropyl tetrahydropterin)

 
  Mrv2104 05272300042D          

 17 18  0  0  0  0            999 V2000
    9.9210  -11.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210  -10.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452  -11.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007  -11.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414   -9.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007   -9.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3919  -11.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916  -11.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655  -10.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916  -10.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007   -8.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788  -11.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746   -9.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836  -10.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -8.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4965   -9.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836  -10.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for NP0339377 (1-Hydroxy-2-oxopropyl tetrahydropterin)

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3D SDF for NP0339377 (1-Hydroxy-2-oxopropyl tetrahydropterin)
 
  Mrv2104 05272300042D          

 17 18  0  0  0  0            999 V2000
    9.9210  -11.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210  -10.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452  -11.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007  -11.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414   -9.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007   -9.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3919  -11.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916  -11.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655  -10.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916  -10.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007   -8.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788  -11.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746   -9.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836  -10.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -8.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4965   -9.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836  -10.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C(O)C1CNC2=C(N1)C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,6,12,16H,2H2,1H3,(H4,10,11,13,14,17)

> <INCHI_KEY>
PSNIIJBQEZDDMR-UHFFFAOYNA-N

> <FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.235

> <EXACT_MASS>
239.101839299

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.718185964313257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1-hydroxy-2-oxopropyl)-3,4,5,6,7,8-hexahydropteridin-4-one

> <JCHEM_LOGP>
-2.0878014019999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.789012117905203

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.819937584229313

> <JCHEM_PKA_STRONGEST_BASIC>
0.8326333186328703

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
67.6331

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(1-hydroxy-2-oxopropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339377 (1-Hydroxy-2-oxopropyl tetrahydropterin)
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PDB for NP0339377 (1-Hydroxy-2-oxopropyl tetrahydropterin)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      18.519 -20.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.519 -18.992   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      19.871 -21.322   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      17.175 -21.322   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      19.864 -18.203   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      17.175 -18.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.265 -20.660   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.851 -20.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.216 -18.978   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      15.851 -18.992   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      17.175 -16.697   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      14.520 -21.301   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      22.539 -18.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.863 -18.978   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.546 -16.683   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      25.193 -18.210   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.863 -20.506   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10   11                                                  
CONECT    7    3    9                                                       
CONECT    8    4   12   10                                                  
CONECT    9    5   13    7                                                  
CONECT   10    6    8                                                       
CONECT   11    6                                                            
CONECT   12    8                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13   16   17                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0339377 (1-Hydroxy-2-oxopropyl tetrahydropterin)
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SMILES for NP0339377 (1-Hydroxy-2-oxopropyl tetrahydropterin)
CC(=O)C(O)C1CNC2=C(N1)C(=O)NC(N)=N2
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INCHI for NP0339377 (1-Hydroxy-2-oxopropyl tetrahydropterin)
InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,6,12,16H,2H2,1H3,(H4,10,11,13,14,17)
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H13N5O3
Average Mass239.2350 Da
Monoisotopic Mass239.10184 Da
IUPAC Name2-amino-6-(1-hydroxy-2-oxopropyl)-3,4,5,6,7,8-hexahydropteridin-4-one
Traditional Name2-amino-6-(1-hydroxy-2-oxopropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
CAS Registry NumberNot Available
SMILES
CC(=O)C(O)C1CNC2=C(N1)C(=O)NC(N)=N2
InChI Identifier
InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,6,12,16H,2H2,1H3,(H4,10,11,13,14,17)
InChI KeyPSNIIJBQEZDDMR-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-2.1ChemAxon
pKa (Strongest Acidic)7.82ChemAxon
pKa (Strongest Basic)0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.84 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.63 m³·mol⁻¹ChemAxon
Polarizability22.72 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 LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wang Z, Liu X, Liu X, Sun H, Guo Z, Zheng G, Zhang Y, Sun W: UPLC-MS based urine untargeted metabolomic analyses to differentiate bladder cancer from renal cell carcinoma. BMC Cancer. 2019 Dec 5;19(1):1195. doi: 10.1186/s12885-019-6354-1. [PubMed:31805976  ]