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Showing NP-Card for 4α-hydroxy-tetrahydrobiopterin (NP0334706)

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Record Information
Version2.0
Created at2024-09-10 19:36:34 UTC
Updated at2024-09-10 19:36:34 UTC
NP-MRD IDNP0334706
Secondary Accession NumbersNone
Natural Product Identification
Common Name4α-hydroxy-tetrahydrobiopterin
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334706 (4α-hydroxy-tetrahydrobiopterin)


  Mrv2104 05252322082D          

 18 19  0  0  0  0            999 V2000
   15.8234  -15.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1088  -15.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3949  -15.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1088  -16.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3949  -17.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8234  -17.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8234  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5380  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6811  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3957  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6811  -17.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -16.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -15.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -17.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5380  -16.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -16.2561    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 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
 16 18  1  0  0  0  0
M  END
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3D MOL for NP0334706 (4α-hydroxy-tetrahydrobiopterin)

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3D SDF for NP0334706 (4α-hydroxy-tetrahydrobiopterin)

  Mrv2104 05252322082D          

 18 19  0  0  0  0            999 V2000
   15.8234  -15.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1088  -15.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3949  -15.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1088  -16.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3949  -17.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8234  -17.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8234  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5380  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6811  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3957  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6811  -17.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -16.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -15.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -17.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5380  -16.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -16.2561    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 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
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1

> <INCHI_IDENTIFIER>
InChI=1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)

> <INCHI_KEY>
KJKIEFUPAPPGBC-UHFFFAOYNA-N

> <FORMULA>
C9H15N5O4

> <MOLECULAR_WEIGHT>
257.25

> <EXACT_MASS>
257.112403983

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.195453908492482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.1342584666666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.535559581320525

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.80938663519646

> <JCHEM_PKA_STRONGEST_BASIC>
2.7913203335960866

> <JCHEM_POLAR_SURFACE_AREA>
152.55999999999997

> <JCHEM_REFRACTIVITY>
58.5953

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4a-hydroxytetrahydrobiopterin

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334706 (4α-hydroxy-tetrahydrobiopterin)
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PDB for NP0334706 (4α-hydroxy-tetrahydrobiopterin)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      29.537 -28.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.203 -29.575   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      26.870 -28.805   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      28.203 -31.115   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      26.870 -31.885   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      29.537 -31.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.537 -33.425   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      30.871 -34.195   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      32.205 -33.425   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      33.539 -34.195   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      34.871 -33.425   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      36.205 -34.195   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      34.871 -31.885   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      33.539 -31.115   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      33.539 -29.575   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      32.205 -31.885   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      30.871 -31.115   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      32.205 -30.345   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16    9   14   17   18                                             
CONECT   17    6   16                                                       
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

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3D PDB for NP0334706 (4α-hydroxy-tetrahydrobiopterin)
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SMILES for NP0334706 (4α-hydroxy-tetrahydrobiopterin)
CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1
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INCHI for NP0334706 (4α-hydroxy-tetrahydrobiopterin)
InChI=1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H15N5O4
Average Mass257.2500 Da
Monoisotopic Mass257.11240 Da
IUPAC Name2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-4,4a,5,6,7,8-hexahydropteridin-4-one
Traditional Name4a-hydroxytetrahydrobiopterin
CAS Registry NumberNot Available
SMILES
CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1
InChI Identifier
InChI=1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)
InChI KeyKJKIEFUPAPPGBC-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-3.1ChemAxon
pKa (Strongest Acidic)9.81ChemAxon
pKa (Strongest Basic)2.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area152.56 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.6 m³·mol⁻¹ChemAxon
Polarizability24.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available