NP-MRD: Showing NP-Card for Molybdopterin precursor Z (NP0091554)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-11 18:41:11 UTC

Updated at

2022-05-11 18:41:11 UTC

NP-MRD ID

NP0091554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Molybdopterin precursor Z

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.2183    0.7739    0.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.1057    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -1.1591    0.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -1.8776    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -3.1173    0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.0699   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.5567   -0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -0.8370   -0.5484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7643   -0.5023    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -0.8419    1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.1942    0.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5859    0.3730    1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.5598    1.5785 P   0  0  2  0  0  5  0  0  0  0  0  0
   -3.0815    2.8733    1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183    1.5861    2.9030 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.6095    1.2089    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -0.1196   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -0.6025   -0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6190   -0.5921   -1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    0.3879   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    1.1097   -0.6507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    0.3599   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    0.8817   -0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    1.6652   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    0.3785    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -1.4945   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.1984    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -0.7209    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -0.2143   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -1.6814    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -1.4476   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    0.0268   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    1.0311   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    2.1203   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 15  1  1
 13 14  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 23  2  1  0
 18 11  1  0
 22  6  1  0
  1 24  1  0
  1 25  1  0
  8 26  1  6
 20 32  1  0
 20 33  1  0
 21 34  1  0
 11 27  1  6
 17 28  1  0
 17 29  1  0
 18 30  1  1
 19 31  1  0
M  CHG  1  15  -1
M  END


  Mrv0541 02241201502D          

 23 25  0  0  0  0            999 V2000
    6.6187   -8.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187   -9.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043   -8.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043   -9.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   -8.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   -9.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332   -8.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477   -8.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332   -9.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477   -9.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -8.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4767   -8.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9056   -8.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9056   -9.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1911   -8.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1911   -9.9057    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4767   -9.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -9.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043   -7.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -7.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1911   -7.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7786  -10.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6036  -10.6201    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  2  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 19  3  2  0  0  0  0
 20 11  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
NP0091554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC(=O)C2=NC(CNC2=N1)C(=O)C1OP([O-])(=O)OCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18)/p-1

> <INCHI_KEY>
YQGTWNYNWXGPDP-UHFFFAOYSA-M

> <FORMULA>
C10H11N5O7P

> <MOLECULAR_WEIGHT>
344.1974

> <EXACT_MASS>
344.039609243

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.682621467576496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-amino-4-oxo-4,6,7,8-tetrahydropteridine-6-carbonyl)-5-hydroxy-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-olate

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.5883215861624524

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.483873085724365

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7722380059578882

> <JCHEM_PKA_STRONGEST_BASIC>
3.342490460836732

> <JCHEM_POLAR_SURFACE_AREA>
188.08999999999997

> <JCHEM_REFRACTIVITY>
69.7449

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-4-oxo-7,8-dihydro-6H-pteridine-6-carbonyl)-5-hydroxy-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      12.355 -16.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.355 -17.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.021 -15.411   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      11.021 -18.491   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       9.688 -16.181   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.688 -17.721   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      13.689 -15.411   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      15.022 -16.181   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.689 -18.491   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.022 -17.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.356 -15.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.690 -16.181   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.357 -16.181   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.357 -17.721   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.023 -15.411   0.000  0.00  0.00           C+0
HETATM   16  P   UNK     0      19.023 -18.491   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      17.690 -17.721   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       8.354 -18.491   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      11.021 -13.870   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.356 -13.870   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      19.023 -13.870   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      18.253 -19.824   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.793 -19.824   0.000  0.00  0.00           O-1
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5   19                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5   18                                                  
CONECT    7    1    8                                                       
CONECT    8    7   10   11                                                  
CONECT    9    2   10                                                       
CONECT   10    8    9                                                       
CONECT   11    8   12   20                                                  
CONECT   12   11   15   17                                                  
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   12   21                                                  
CONECT   16   14   17   22   23                                             
CONECT   17   16   12                                                       
CONECT   18    6                                                            
CONECT   19    3                                                            
CONECT   20   11                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
Precursor Z	HMDB

Chemical Formula

C₁₀H₁₁N₅O₇P

Average Mass

344.1974 Da

Monoisotopic Mass

344.03961 Da

IUPAC Name

4-(2-amino-4-oxo-4,6,7,8-tetrahydropteridine-6-carbonyl)-5-hydroxy-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-olate

Traditional Name

4-(2-amino-4-oxo-7,8-dihydro-6H-pteridine-6-carbonyl)-5-hydroxy-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-olate

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C2=NC(CNC2=N1)C(=O)C1OP([O-])(=O)OCC1O

InChI Identifier

InChI=1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18)/p-1

InChI Key

YQGTWNYNWXGPDP-UHFFFAOYSA-M

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterins and derivatives

Alternative Parents

Substituents

Pterin
Aminopyrimidine
Pyrimidone
Organic phosphoric acid derivative
Pyrimidine
Imidolactam
Vinylogous amide
Heteroaromatic compound
Ketone
Secondary alcohol
Oxacycle
Azacycle
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-2.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	3.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	188.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.74 m³·mol⁻¹	ChemAxon
Polarizability	28.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028370

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481027

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Molybdopterin precursor Z (NP0091554)

MOL for NP0091554 (Molybdopterin precursor Z)

3D MOL for NP0091554 (Molybdopterin precursor Z)

3D SDF for NP0091554 (Molybdopterin precursor Z)

3D-SDF for NP0091554 (Molybdopterin precursor Z)

PDB for NP0091554 (Molybdopterin precursor Z)

3D PDB for NP0091554 (Molybdopterin precursor Z)

SMILES for NP0091554 (Molybdopterin precursor Z)

INCHI for NP0091554 (Molybdopterin precursor Z)

Structure for NP0091554 (Molybdopterin precursor Z)

3D Structure for NP0091554 (Molybdopterin precursor Z)