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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:35:34 UTC

Update Date

2021-09-26 22:57:21 UTC

HMDB ID

HMDB0247589

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-Deaza-9-(3-thienylmethyl)guanine

Description

2-imino-7-[(thiophen-3-yl)methyl]-1H,2H,5H-pyrrolo[3,2-d]pyrimidin-4-ol belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 2-imino-7-[(thiophen-3-yl)methyl]-1H,2H,5H-pyrrolo[3,2-d]pyrimidin-4-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-deaza-9-(3-thienylmethyl)guanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Deaza-9-(3-thienylmethyl)guanine 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


  Mrv1652309112102352D          

 17 19  0  0  0  0            999 V2000
   -1.8185    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    1.5931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247589

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(NC=C2CC2=CSC=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N4OS/c12-11-14-8-7(3-6-1-2-17-5-6)4-13-9(8)10(16)15-11/h1-2,4-5,13H,3H2,(H3,12,14,15,16)

> <INCHI_KEY>
QDPMHXUWMPNTEQ-UHFFFAOYSA-N

> <FORMULA>
C11H10N4OS

> <MOLECULAR_WEIGHT>
246.29

> <EXACT_MASS>
246.057532132

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.365343403822596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-7-[(thiophen-3-yl)methyl]-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.3691828506666663

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.42771534923645

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.219541435550232

> <JCHEM_PKA_STRONGEST_BASIC>
2.187042191370273

> <JCHEM_POLAR_SURFACE_AREA>
83.27

> <JCHEM_REFRACTIVITY>
67.66799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7-(thiophen-3-ylmethyl)-3H,5H-pyrrolo[3,2-d]pyrimidin-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      -3.395   0.697   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.728   1.467   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -4.408   2.974   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      -2.876   3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0247589
HETATM    1  N1  UNL     1       2.900   2.112   1.227  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.395   0.882   0.724  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.232   0.815   0.069  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.741  -0.336  -0.415  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.372  -0.733  -1.106  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.476   0.143  -1.550  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.404   0.508  -0.405  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.309   1.657   0.275  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.197   1.867   1.295  1.00  0.00           C  
HETATM   10  S1  UNL     1      -4.141   0.447   1.274  1.00  0.00           S  
HETATM   11  C8  UNL     1      -3.384  -0.370  -0.027  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.274  -2.093  -1.305  1.00  0.00           C  
HETATM   13  N3  UNL     1       0.865  -2.543  -0.757  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.498  -1.487  -0.210  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.690  -1.456   0.454  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.387  -2.458   0.654  1.00  0.00           O  
HETATM   17  N4  UNL     1       3.107  -0.262   0.905  1.00  0.00           N  
HETATM   18  H1  UNL     1       2.307   2.944   1.329  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.919   2.170   1.507  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.102   1.078  -2.028  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.102  -0.365  -2.302  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.553   2.443   0.057  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.285   2.732   1.962  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.619  -1.359  -0.464  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.039  -2.661  -1.836  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.202  -3.528  -0.753  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.017  -0.149   1.428  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3   17
CONECT    3    4
CONECT    4    5   14   14
CONECT    5    6   12   12
CONECT    6    7   20   21
CONECT    7    8   11   11
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11
CONECT   11   24
CONECT   12   13   25
CONECT   13   14   26
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   27
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₀N₄OS

Average Molecular Weight

246.29

Monoisotopic Molecular Weight

246.057532132

IUPAC Name

2-amino-7-[(thiophen-3-yl)methyl]-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

Traditional Name

2-amino-7-(thiophen-3-ylmethyl)-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(NC=C2CC2=CSC=C2)C(=O)N1

InChI Identifier

InChI=1S/C11H10N4OS/c12-11-14-8-7(3-6-1-2-17-5-6)4-13-9(8)10(16)15-11/h1-2,4-5,13H,3H2,(H3,12,14,15,16)

InChI Key

QDPMHXUWMPNTEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyrimidines

Sub Class

Not Available

Direct Parent

Pyrrolopyrimidines

Alternative Parents

Substituents

Pyrrolopyrimidine
Aminopyrimidine
Pyrimidone
Pyrimidine
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Vinylogous amide
Thiophene
Azacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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)

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	1.6	ALOGPS
logP	1.37	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	2.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.67 m³·mol⁻¹	ChemAxon
Polarizability	24.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	149.275	30932474
DeepCCS	[M-H]-	146.917	30932474
DeepCCS	[M-2H]-	180.899	30932474
DeepCCS	[M+Na]+	155.981	30932474
AllCCS	[M+H]+	154.0	32859911
AllCCS	[M+H-H2O]+	150.0	32859911
AllCCS	[M+NH4]+	157.7	32859911
AllCCS	[M+Na]+	158.8	32859911
AllCCS	[M-H]-	155.4	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	154.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Deaza-9-(3-thienylmethyl)guanine	NC1=NC2=C(NC=C2CC2=CSC=C2)C(=O)N1	3520.4	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine	NC1=NC2=C(NC=C2CC2=CSC=C2)C(=O)N1	2423.5	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine	NC1=NC2=C(NC=C2CC2=CSC=C2)C(=O)N1	2883.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Deaza-9-(3-thienylmethyl)guanine,1TMS,isomer #1	C[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1	2592.8	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TMS,isomer #1	C[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1	2710.2	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TMS,isomer #1	C[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1	3863.2	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TMS,isomer #2	C[Si](C)(C)N1C=C(CC2=CSC=C2)C2=C1C(=O)[NH]C(N)=N2	2672.0	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TMS,isomer #2	C[Si](C)(C)N1C=C(CC2=CSC=C2)C2=C1C(=O)[NH]C(N)=N2	2610.0	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TMS,isomer #2	C[Si](C)(C)N1C=C(CC2=CSC=C2)C2=C1C(=O)[NH]C(N)=N2	3757.3	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TMS,isomer #3	C[Si](C)(C)N1C(N)=NC2=C([NH]C=C2CC2=CSC=C2)C1=O	2622.7	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TMS,isomer #3	C[Si](C)(C)N1C(N)=NC2=C([NH]C=C2CC2=CSC=C2)C1=O	2655.8	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TMS,isomer #3	C[Si](C)(C)N1C(N)=NC2=C([NH]C=C2CC2=CSC=C2)C1=O	3911.8	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #1	C[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1)[Si](C)(C)C	2498.2	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #1	C[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1)[Si](C)(C)C	2793.7	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #1	C[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1)[Si](C)(C)C	3512.9	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C=C2CC1=CSC=C1	2674.4	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C=C2CC1=CSC=C1	2634.5	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C=C2CC1=CSC=C1	3500.3	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #3	C[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C	2607.0	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #3	C[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C	2760.7	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #3	C[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C	3496.3	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #4	C[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C=C2CC1=CSC=C1	2681.8	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #4	C[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C=C2CC1=CSC=C1	2645.1	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TMS,isomer #4	C[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C=C2CC1=CSC=C1	3609.3	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TMS,isomer #1	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C	2597.1	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TMS,isomer #1	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C	2749.7	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TMS,isomer #1	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C	3127.6	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TMS,isomer #2	C[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2561.4	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TMS,isomer #2	C[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2856.6	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TMS,isomer #2	C[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3119.0	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C=C2CC1=CSC=C1	2683.8	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C=C2CC1=CSC=C1	2696.5	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C=C2CC1=CSC=C1	3224.3	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,4TMS,isomer #1	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C	2682.8	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,4TMS,isomer #1	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C	2830.3	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,4TMS,isomer #1	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C	2926.4	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1	2806.7	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1	2904.3	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1	3853.0	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(CC2=CSC=C2)C2=C1C(=O)[NH]C(N)=N2	2858.4	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(CC2=CSC=C2)C2=C1C(=O)[NH]C(N)=N2	2809.7	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(CC2=CSC=C2)C2=C1C(=O)[NH]C(N)=N2	3793.2	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C([NH]C=C2CC2=CSC=C2)C1=O	2799.4	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C([NH]C=C2CC2=CSC=C2)C1=O	2873.1	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C([NH]C=C2CC2=CSC=C2)C1=O	3861.3	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2869.6	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3212.9	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3477.4	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1	3034.9	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1	3054.9	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1	3526.6	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C(C)(C)C	2974.7	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C(C)(C)C	3195.5	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C(C)(C)C	3470.7	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1	3051.3	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1	3074.4	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1	3588.5	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C(C)(C)C	3135.3	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C(C)(C)C	3327.6	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C(C)(C)C	3268.8	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3076.8	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3455.5	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C=C2CC2=CSC=C2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3267.4	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1	3241.2	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1	3306.1	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1	3338.2	Standard polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C(C)(C)C	3404.6	Semi standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C(C)(C)C	3572.6	Standard non polar	33892256
9-Deaza-9-(3-thienylmethyl)guanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CC1=CSC=C1)[Si](C)(C)C(C)(C)C	3193.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Deaza-9-(3-thienylmethyl)guanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v01-2490000000-e42efdfc0de47d372501	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Deaza-9-(3-thienylmethyl)guanine 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 - 9-Deaza-9-(3-thienylmethyl)guanine 10V, Positive-QTOF	splash10-0002-0090000000-ab6cbfbddd40dc041869	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Deaza-9-(3-thienylmethyl)guanine 20V, Positive-QTOF	splash10-0002-0190000000-50c5b2d0088a3240346a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Deaza-9-(3-thienylmethyl)guanine 40V, Positive-QTOF	splash10-03di-1930000000-cfb142857654c908b646	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Deaza-9-(3-thienylmethyl)guanine 10V, Negative-QTOF	splash10-0002-0090000000-4fc03f2d3c65036c1b6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Deaza-9-(3-thienylmethyl)guanine 20V, Negative-QTOF	splash10-0002-1490000000-f4bb96b1d8a129f113ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Deaza-9-(3-thienylmethyl)guanine 40V, Negative-QTOF	splash10-0006-9820000000-361c4b389279f92713c2	2021-10-12	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

2299807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 9-Deaza-9-(3-thienylmethyl)guanine (HMDB0247589)

MOL for HMDB0247589 (9-Deaza-9-(3-thienylmethyl)guanine)

3D MOL for HMDB0247589 (9-Deaza-9-(3-thienylmethyl)guanine)

3D SDF for HMDB0247589 (9-Deaza-9-(3-thienylmethyl)guanine)

3D-SDF for HMDB0247589 (9-Deaza-9-(3-thienylmethyl)guanine)

PDB for HMDB0247589 (9-Deaza-9-(3-thienylmethyl)guanine)

3D PDB for HMDB0247589 (9-Deaza-9-(3-thienylmethyl)guanine)

SMILES for HMDB0247589 (9-Deaza-9-(3-thienylmethyl)guanine)

INCHI for HMDB0247589 (9-Deaza-9-(3-thienylmethyl)guanine)

Structure for HMDB0247589 (9-Deaza-9-(3-thienylmethyl)guanine)

3D Structure for HMDB0247589 (9-Deaza-9-(3-thienylmethyl)guanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra