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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:08:44 UTC

Update Date

2021-09-26 22:56:37 UTC

HMDB ID

HMDB0247132

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine

Description

2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine 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. Based on a literature review very few articles have been published on 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112102092D          

 14 15  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  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
    0.0000   -1.6500    0.0000 N   0  0  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247132

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1NC2=C(NC1C)C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h3-4,10H,1-2H3,(H4,9,11,12,13,14)

> <INCHI_KEY>
ARHXUJTYUBUXBB-UHFFFAOYSA-N

> <FORMULA>
C8H13N5O

> <MOLECULAR_WEIGHT>
195.226

> <EXACT_MASS>
195.112010059

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.911647982367366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6,7-dimethyl-3,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.6438815293333332

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.820664395632168

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8203188111549204

> <JCHEM_PKA_STRONGEST_BASIC>
2.156440873113529

> <JCHEM_POLAR_SURFACE_AREA>
91.53999999999999

> <JCHEM_REFRACTIVITY>
61.1272

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6,7-dimethyl-5,6,7,8-tetrahydro-3H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    5                                                       
CONECT   13   11                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0247132
HETATM    1  C1  UNL     1      -2.627   1.281   1.222  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.484   0.446   0.740  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.218   1.168   0.741  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.921   0.455   0.287  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.172   0.830   0.653  1.00  0.00           N  
HETATM    6  C4  UNL     1       3.257   0.154   0.223  1.00  0.00           C  
HETATM    7  N3  UNL     1       4.551   0.545   0.603  1.00  0.00           N  
HETATM    8  N4  UNL     1       3.073  -0.904  -0.578  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.852  -1.319  -0.971  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.741  -2.314  -1.720  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.720  -0.632  -0.537  1.00  0.00           C  
HETATM   12  N5  UNL     1      -0.590  -1.024  -0.918  1.00  0.00           N  
HETATM   13  C7  UNL     1      -1.681  -0.117  -0.635  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.025  -0.741  -0.841  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.418   0.600   1.627  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.003   1.955   0.434  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.261   1.847   2.127  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.367  -0.439   1.431  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.106   2.147   1.046  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.935   1.449   0.287  1.00  0.00           H  
HETATM   21  H7  UNL     1       5.123  -0.071   1.201  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.901  -1.463  -0.937  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.706  -1.945  -1.383  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.573   0.744  -1.356  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.361  -0.523  -1.886  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.795  -0.288  -0.183  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.029  -1.841  -0.676  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   13   18
CONECT    3    4   19
CONECT    4    5   11   11
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   20   21
CONECT    8    9   22
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   23
CONECT   13   14   24
CONECT   14   25   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₃N₅O

Average Molecular Weight

195.226

Monoisotopic Molecular Weight

195.112010059

IUPAC Name

2-amino-6,7-dimethyl-3,4,5,6,7,8-hexahydropteridin-4-one

Traditional Name

2-amino-6,7-dimethyl-5,6,7,8-tetrahydro-3H-pteridin-4-one

CAS Registry Number

Not Available

SMILES

CC1NC2=C(NC1C)C(=O)NC(N)=N2

InChI Identifier

InChI=1S/C8H13N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h3-4,10H,1-2H3,(H4,9,11,12,13,14)

InChI Key

ARHXUJTYUBUXBB-UHFFFAOYSA-N

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
Secondary aliphatic/aromatic amine
Pyrimidine
Vinylogous amide
Heteroaromatic compound
Secondary amine
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.7	ALOGPS
logP	-0.64	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	2.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	91.54 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	61.13 m³·mol⁻¹	ChemAxon
Polarizability	19.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	142.743	30932474
DeepCCS	[M-H]-	140.244	30932474
DeepCCS	[M-2H]-	175.891	30932474
DeepCCS	[M+Na]+	151.429	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine	CC1NC2=C(NC1C)C(=O)NC(N)=N2	3115.2	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine	CC1NC2=C(NC1C)C(=O)NC(N)=N2	1924.5	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine	CC1NC2=C(NC1C)C(=O)NC(N)=N2	2225.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #1	CC1NC2=C(NC1C)C(=O)[NH]C(N[Si](C)(C)C)=N2	2264.8	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #1	CC1NC2=C(NC1C)C(=O)[NH]C(N[Si](C)(C)C)=N2	2124.2	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #1	CC1NC2=C(NC1C)C(=O)[NH]C(N[Si](C)(C)C)=N2	3930.6	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #2	CC1NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C)C1C	2136.2	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #2	CC1NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C)C1C	2023.1	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #2	CC1NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C)C1C	3427.9	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #3	CC1NC2=C(C(=O)[NH]C(N)=N2)N([Si](C)(C)C)C1C	2120.0	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #3	CC1NC2=C(C(=O)[NH]C(N)=N2)N([Si](C)(C)C)C1C	2110.2	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #3	CC1NC2=C(C(=O)[NH]C(N)=N2)N([Si](C)(C)C)C1C	3073.2	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C)C(N)=N2	2256.7	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C)C(N)=N2	2021.9	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C)C(N)=N2	3427.2	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #1	CC1NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N([Si](C)(C)C)C1C	2130.4	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #1	CC1NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N([Si](C)(C)C)C1C	2200.1	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #1	CC1NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N([Si](C)(C)C)C1C	3737.1	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #2	CC1NC2=C(NC1C)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2244.2	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #2	CC1NC2=C(NC1C)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2193.9	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #2	CC1NC2=C(NC1C)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	3914.9	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #3	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2	2255.4	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #3	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2	2203.2	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #3	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2	3676.7	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #4	CC1NC2=C(C(=O)[NH]C(N[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2127.1	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #4	CC1NC2=C(C(=O)[NH]C(N[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2161.3	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #4	CC1NC2=C(C(=O)[NH]C(N[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2995.4	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #5	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N)[NH]C2=O)N1[Si](C)(C)C	2013.4	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #5	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N)[NH]C2=O)N1[Si](C)(C)C	2189.2	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #5	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N)[NH]C2=O)N1[Si](C)(C)C	2788.7	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #6	CC1NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1C	2171.1	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #6	CC1NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1C	2135.2	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #6	CC1NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1C	3237.9	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #7	CC1NC2=C(C(=O)N([Si](C)(C)C)C(N)=N2)N([Si](C)(C)C)C1C	2189.9	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #7	CC1NC2=C(C(=O)N([Si](C)(C)C)C(N)=N2)N([Si](C)(C)C)C1C	2078.6	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TMS,isomer #7	CC1NC2=C(C(=O)N([Si](C)(C)C)C(N)=N2)N([Si](C)(C)C)C1C	2961.2	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #1	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N1[Si](C)(C)C	2075.2	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #1	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N1[Si](C)(C)C	2159.3	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #1	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N1[Si](C)(C)C	2672.5	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #2	CC1NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N([Si](C)(C)C)C1C	2126.5	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #2	CC1NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N([Si](C)(C)C)C1C	2277.3	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #2	CC1NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N([Si](C)(C)C)C1C	3617.9	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #3	CC1NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1C	2177.5	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #3	CC1NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1C	2292.2	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #3	CC1NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1C	3390.1	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2265.6	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2301.1	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	3547.3	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #5	CC1NC2=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2164.9	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #5	CC1NC2=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2215.7	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #5	CC1NC2=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2781.5	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #6	CC1NC2=C(C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2198.0	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #6	CC1NC2=C(C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2132.4	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #6	CC1NC2=C(C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2795.3	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #7	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N)N([Si](C)(C)C)C2=O)N1[Si](C)(C)C	2133.6	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #7	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N)N([Si](C)(C)C)C2=O)N1[Si](C)(C)C	2164.3	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TMS,isomer #7	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N)N([Si](C)(C)C)C2=O)N1[Si](C)(C)C	2790.8	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #1	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N1[Si](C)(C)C	2160.0	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #1	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N1[Si](C)(C)C	2269.5	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #1	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N1[Si](C)(C)C	2531.1	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #2	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N1[Si](C)(C)C	2188.2	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #2	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N1[Si](C)(C)C	2221.1	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #2	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N1[Si](C)(C)C	2557.6	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #3	CC1NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1C	2241.6	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #3	CC1NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1C	2383.6	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #3	CC1NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1C	3261.1	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #4	CC1NC2=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2282.3	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #4	CC1NC2=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2270.2	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TMS,isomer #4	CC1NC2=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2)N([Si](C)(C)C)C1C	2626.7	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,5TMS,isomer #1	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N1[Si](C)(C)C	2300.9	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,5TMS,isomer #1	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N1[Si](C)(C)C	2362.8	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,5TMS,isomer #1	CC1C(C)N([Si](C)(C)C)C2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N1[Si](C)(C)C	2436.0	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #1	CC1NC2=C(NC1C)C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2	2490.3	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #1	CC1NC2=C(NC1C)C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2	2356.6	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #1	CC1NC2=C(NC1C)C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2	4067.8	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #2	CC1NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1C	2365.2	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #2	CC1NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1C	2257.5	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #2	CC1NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1C	3539.1	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #3	CC1NC2=C(C(=O)[NH]C(N)=N2)N([Si](C)(C)C(C)(C)C)C1C	2369.7	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #3	CC1NC2=C(C(=O)[NH]C(N)=N2)N([Si](C)(C)C(C)(C)C)C1C	2288.1	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #3	CC1NC2=C(C(=O)[NH]C(N)=N2)N([Si](C)(C)C(C)(C)C)C1C	3174.5	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	2468.4	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	2244.1	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,1TBDMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	3461.3	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #1	CC1NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1C	2541.0	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #1	CC1NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1C	2642.6	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #1	CC1NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1C	3910.5	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #2	CC1NC2=C(NC1C)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2630.1	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #2	CC1NC2=C(NC1C)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2651.0	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #2	CC1NC2=C(NC1C)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	4007.1	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #3	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2	2677.6	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #3	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2	2637.9	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #3	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2	3730.4	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #4	CC1NC2=C(C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	2569.7	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #4	CC1NC2=C(C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	2564.2	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #4	CC1NC2=C(C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	3160.2	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #5	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2477.3	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #5	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2582.0	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #5	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2939.0	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #6	CC1NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1C	2619.2	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #6	CC1NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1C	2567.6	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #6	CC1NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1C	3307.4	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #7	CC1NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2)N([Si](C)(C)C(C)(C)C)C1C	2638.6	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #7	CC1NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2)N([Si](C)(C)C(C)(C)C)C1C	2523.3	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,2TBDMS,isomer #7	CC1NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2)N([Si](C)(C)C(C)(C)C)C1C	3054.1	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #1	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2669.9	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #1	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2834.0	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #1	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2984.0	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #2	CC1NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1C	2750.5	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #2	CC1NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1C	2893.6	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #2	CC1NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1C	3825.6	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #3	CC1NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1C	2831.5	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #3	CC1NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1C	2893.9	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #3	CC1NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1C	3562.3	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2840.3	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2903.2	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #4	CC1NC2=C(NC1C)C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3650.0	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #5	CC1NC2=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	2741.4	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #5	CC1NC2=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	2888.2	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #5	CC1NC2=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	3023.1	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #6	CC1NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	2823.1	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #6	CC1NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	2824.8	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #6	CC1NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	3025.7	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #7	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N1[Si](C)(C)C(C)(C)C	2793.5	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #7	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N1[Si](C)(C)C(C)(C)C	2835.4	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,3TBDMS,isomer #7	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N1[Si](C)(C)C(C)(C)C	3008.4	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #1	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2890.7	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #1	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	3118.7	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #1	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N1[Si](C)(C)C(C)(C)C	2907.9	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #2	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N1[Si](C)(C)C(C)(C)C	2936.3	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #2	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N1[Si](C)(C)C(C)(C)C	3075.7	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #2	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N1[Si](C)(C)C(C)(C)C	2944.8	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #3	CC1NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1C	3016.2	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #3	CC1NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1C	3121.6	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #3	CC1NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1C	3451.9	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #4	CC1NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	3013.5	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #4	CC1NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	3116.6	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,4TBDMS,isomer #4	CC1NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)N([Si](C)(C)C(C)(C)C)C1C	2988.3	Standard polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,5TBDMS,isomer #1	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N1[Si](C)(C)C(C)(C)C	3191.8	Semi standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,5TBDMS,isomer #1	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N1[Si](C)(C)C(C)(C)C	3318.9	Standard non polar	33892256
2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine,5TBDMS,isomer #1	CC1C(C)N([Si](C)(C)C(C)(C)C)C2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N1[Si](C)(C)C(C)(C)C	2878.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01sr-0900000000-117685338a4978eb0119	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine 10V, Positive-QTOF	splash10-0002-0900000000-6e3aad511557ab3ddb50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine 20V, Positive-QTOF	splash10-0002-0900000000-c15f02a40db0a201c41f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine 40V, Positive-QTOF	splash10-004i-3900000000-a724c5001e6a334d90e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine 10V, Negative-QTOF	splash10-0006-0900000000-ee9e976d5a42e6e94e8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine 20V, Negative-QTOF	splash10-0006-0900000000-0ad534b0a6bed454311b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine 40V, Negative-QTOF	splash10-0006-9300000000-91799f5b360b5042706e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

66256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73579

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine (HMDB0247132)

MOL for HMDB0247132 (2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine)

3D MOL for HMDB0247132 (2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine)

3D SDF for HMDB0247132 (2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine)

3D-SDF for HMDB0247132 (2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine)

PDB for HMDB0247132 (2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine)

3D PDB for HMDB0247132 (2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine)

SMILES for HMDB0247132 (2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine)

INCHI for HMDB0247132 (2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine)

Structure for HMDB0247132 (2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine)

3D Structure for HMDB0247132 (2-Amino-4-hydroxy-6,7-dimethyl-5,6,7,8-tetrahydropteridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra