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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:06:20 UTC

Update Date

2021-09-26 22:56:33 UTC

HMDB ID

HMDB0247090

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Methylpteridine-2,4-diamine

Description

6-Methylpteridine-2,4-diamine belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Based on a literature review a significant number of articles have been published on 6-Methylpteridine-2,4-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-methylpteridine-2,4-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Methylpteridine-2,4-diamine 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


  Mrv1652309112102062D          

 13 14  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
    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    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247090

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN=C2N=C(N)N=C(N)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N6/c1-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,1H3,(H4,8,9,10,12,13)

> <INCHI_KEY>
MFNAKLLYSPINFZ-UHFFFAOYSA-N

> <FORMULA>
C7H8N6

> <MOLECULAR_WEIGHT>
176.183

> <EXACT_MASS>
176.081044282

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.271754869612508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylpteridine-2,4-diamine

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.5526656226666665

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.700497657959357

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.876451660412442

> <JCHEM_PKA_STRONGEST_BASIC>
2.153222420597311

> <JCHEM_POLAR_SURFACE_AREA>
103.6

> <JCHEM_REFRACTIVITY>
49.9393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methylpteridine-2,4-diamine

> <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  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₇H₈N₆

Average Molecular Weight

176.183

Monoisotopic Molecular Weight

176.081044282

IUPAC Name

6-methylpteridine-2,4-diamine

Traditional Name

6-methylpteridine-2,4-diamine

CAS Registry Number

Not Available

SMILES

CC1=CN=C2N=C(N)N=C(N)C2=N1

InChI Identifier

InChI=1S/C7H8N6/c1-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,1H3,(H4,8,9,10,12,13)

InChI Key

MFNAKLLYSPINFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Pteridine
Aminopyrimidine
Imidolactam
Pyrimidine
Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
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	0.09	ALOGPS
logP	-0.55	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	15.88	ChemAxon
pKa (Strongest Basic)	2.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	49.94 m³·mol⁻¹	ChemAxon
Polarizability	17.27 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]+	135.544	30932474
DeepCCS	[M-H]-	132.747	30932474
DeepCCS	[M-2H]-	168.982	30932474
DeepCCS	[M+Na]+	144.521	30932474
AllCCS	[M+H]+	139.2	32859911
AllCCS	[M+H-H2O]+	134.9	32859911
AllCCS	[M+NH4]+	143.3	32859911
AllCCS	[M+Na]+	144.5	32859911
AllCCS	[M-H]-	137.4	32859911
AllCCS	[M+Na-2H]-	137.9	32859911
AllCCS	[M+HCOO]-	138.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methylpteridine-2,4-diamine	CC1=CN=C2N=C(N)N=C(N)C2=N1	2682.3	Standard polar	33892256
6-Methylpteridine-2,4-diamine	CC1=CN=C2N=C(N)N=C(N)C2=N1	1942.5	Standard non polar	33892256
6-Methylpteridine-2,4-diamine	CC1=CN=C2N=C(N)N=C(N)C2=N1	1987.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Methylpteridine-2,4-diamine,1TMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1	2245.2	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,1TMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1	2111.2	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,1TMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1	3544.5	Standard polar	33892256
6-Methylpteridine-2,4-diamine,1TMS,isomer #2	CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1	2268.8	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,1TMS,isomer #2	CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1	2124.7	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,1TMS,isomer #2	CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1	3424.8	Standard polar	33892256
6-Methylpteridine-2,4-diamine,2TMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1	2164.8	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1	2077.1	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1	3401.3	Standard polar	33892256
6-Methylpteridine-2,4-diamine,2TMS,isomer #2	CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1	2145.0	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TMS,isomer #2	CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1	2174.5	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TMS,isomer #2	CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1	3394.3	Standard polar	33892256
6-Methylpteridine-2,4-diamine,2TMS,isomer #3	CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	2184.9	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TMS,isomer #3	CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	2174.2	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TMS,isomer #3	CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	3194.9	Standard polar	33892256
6-Methylpteridine-2,4-diamine,3TMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1	2118.4	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,3TMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1	2165.2	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,3TMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1	3176.4	Standard polar	33892256
6-Methylpteridine-2,4-diamine,3TMS,isomer #2	CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	2132.3	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,3TMS,isomer #2	CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	2128.6	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,3TMS,isomer #2	CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	3070.4	Standard polar	33892256
6-Methylpteridine-2,4-diamine,4TMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	2172.3	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,4TMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	2284.3	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,4TMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	2806.8	Standard polar	33892256
6-Methylpteridine-2,4-diamine,1TBDMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1	2461.2	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,1TBDMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1	2223.4	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,1TBDMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1	3593.7	Standard polar	33892256
6-Methylpteridine-2,4-diamine,1TBDMS,isomer #2	CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1	2483.2	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,1TBDMS,isomer #2	CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1	2242.9	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,1TBDMS,isomer #2	CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1	3491.2	Standard polar	33892256
6-Methylpteridine-2,4-diamine,2TBDMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1	2567.8	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TBDMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1	2401.4	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TBDMS,isomer #1	CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1	3427.7	Standard polar	33892256
6-Methylpteridine-2,4-diamine,2TBDMS,isomer #2	CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1	2528.1	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TBDMS,isomer #2	CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1	2549.2	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TBDMS,isomer #2	CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1	3382.4	Standard polar	33892256
6-Methylpteridine-2,4-diamine,2TBDMS,isomer #3	CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	2566.7	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TBDMS,isomer #3	CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	2521.1	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,2TBDMS,isomer #3	CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	3218.4	Standard polar	33892256
6-Methylpteridine-2,4-diamine,3TBDMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1	2672.5	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,3TBDMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1	2766.2	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,3TBDMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1	3281.0	Standard polar	33892256
6-Methylpteridine-2,4-diamine,3TBDMS,isomer #2	CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	2677.1	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,3TBDMS,isomer #2	CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	2715.4	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,3TBDMS,isomer #2	CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	3185.6	Standard polar	33892256
6-Methylpteridine-2,4-diamine,4TBDMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	2840.9	Semi standard non polar	33892256
6-Methylpteridine-2,4-diamine,4TBDMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	3040.8	Standard non polar	33892256
6-Methylpteridine-2,4-diamine,4TBDMS,isomer #1	CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	3065.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylpteridine-2,4-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-005a-1900000000-77409345a6feaa964d14	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylpteridine-2,4-diamine 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 - 6-Methylpteridine-2,4-diamine 10V, Positive-QTOF	splash10-004i-0900000000-73916415e2e86052ab81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylpteridine-2,4-diamine 20V, Positive-QTOF	splash10-004i-0900000000-73916415e2e86052ab81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylpteridine-2,4-diamine 40V, Positive-QTOF	splash10-001i-8900000000-ff34def8b079e057a87a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylpteridine-2,4-diamine 10V, Negative-QTOF	splash10-004i-0900000000-bb81ae1646ddf8ae58e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylpteridine-2,4-diamine 20V, Negative-QTOF	splash10-056r-0900000000-1712fe3e5a111467a386	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylpteridine-2,4-diamine 40V, Negative-QTOF	splash10-0api-6900000000-af4fe2667d7e7d24d0d0	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

223468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

254916

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 6-Methylpteridine-2,4-diamine (HMDB0247090)

MOL for HMDB0247090 (6-Methylpteridine-2,4-diamine)

3D MOL for HMDB0247090 (6-Methylpteridine-2,4-diamine)

3D SDF for HMDB0247090 (6-Methylpteridine-2,4-diamine)

3D-SDF for HMDB0247090 (6-Methylpteridine-2,4-diamine)

PDB for HMDB0247090 (6-Methylpteridine-2,4-diamine)

3D PDB for HMDB0247090 (6-Methylpteridine-2,4-diamine)

SMILES for HMDB0247090 (6-Methylpteridine-2,4-diamine)

INCHI for HMDB0247090 (6-Methylpteridine-2,4-diamine)

Structure for HMDB0247090 (6-Methylpteridine-2,4-diamine)

3D Structure for HMDB0247090 (6-Methylpteridine-2,4-diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra