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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-02-04 14:42:31 UTC

Update Date

2023-02-21 17:17:33 UTC

HMDB ID

HMDB0011690

Secondary Accession Numbers

HMDB11690

Metabolite Identification

Common Name

7-Aminomethyl-7-carbaguanine

Description

7-Aminomethyl-7-carbaguanine is one of the precursors of nucleoside Q (queuosine) biosynthesis. It is a substrate for preQ1 synthase (EC 1.7.1.13) which catalyzes the NADPH-dependent reduction of 7-cyano-7-carbaguanine (preQ0) to 7-aminomethyl-7-carbaguanine (preQ1). More specifically, this enzyme catalyzes the chemical reaction. 7-aminomethyl-7-carbaguanine + 2 NADP+ <-> 7-cyano-7-carbaguanine + 2 NADPH + 2 H+.

Structure

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

  Mrv0541 02241201502D          

 13 14  0  0  0  0            999 V2000
   10.8729   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -9.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -8.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575   -9.8218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1423   -9.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574   -8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -7.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295   -9.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122   -7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191   -7.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011690

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC1=CNC2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)

> <INCHI_KEY>
MEYMBLGOKYDGLZ-UHFFFAOYSA-N

> <FORMULA>
C7H9N5O

> <MOLECULAR_WEIGHT>
179.1793

> <EXACT_MASS>
179.080709935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.440777443981148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-1.207994808333333

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.120217269603746

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.037900308457573

> <JCHEM_PKA_STRONGEST_BASIC>
8.601212537607308

> <JCHEM_POLAR_SURFACE_AREA>
109.28999999999999

> <JCHEM_REFRACTIVITY>
48.6742

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-aminomethyl-7-deazaguanine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.296 -17.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.296 -16.318   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      18.962 -18.628   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      18.962 -15.548   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.629 -17.858   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.629 -16.318   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      21.761 -18.334   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      22.666 -17.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.760 -15.842   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.962 -14.008   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      16.295 -18.628   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      22.236 -14.378   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      23.742 -14.057   0.000  0.00  0.00           N+0
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6   10                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   12                                                  
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-DEAZA-7-aminomethyl-guanine	ChEBI
7-Aminomethyl-7-deazaguanine	Kegg
PreQ1	HMDB

Chemical Formula

C₇H₉N₅O

Average Molecular Weight

179.1793

Monoisotopic Molecular Weight

179.080709935

IUPAC Name

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

Traditional Name

7-aminomethyl-7-deazaguanine

CAS Registry Number

Not Available

SMILES

NCC1=CNC2=C1C(=O)NC(N)=N2

InChI Identifier

InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)

InChI Key

MEYMBLGOKYDGLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyrimidines

Sub Class

Pyrrolo[2,3-d]pyrimidines

Direct Parent

Pyrrolo[2,3-d]pyrimidines

Alternative Parents

Substituents

Pyrrolo[2,3-d]pyrimidine
Aralkylamine
Hydroxypyrimidine
Substituted pyrrole
Pyrimidine
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pyrrolopyrimidine (CHEBI:45126 )

Ontology

Not Available

Endogenous (HMDB: HMDB0011690)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

PreQ0 Metabolism (PathBank: SMP0122104)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0011690)

Physical Properties

State

Solid

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
Water Solubility	2.93 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.04	ChemAxon
pKa (Strongest Basic)	8.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	109.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.67 m³·mol⁻¹	ChemAxon
Polarizability	17.44 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
DarkChem	[M+H]+	138.064	31661259
DarkChem	[M-H]-	136.91	31661259
DeepCCS	[M+H]+	136.78	30932474
DeepCCS	[M-H]-	133.456	30932474
DeepCCS	[M-2H]-	170.23	30932474
DeepCCS	[M+Na]+	145.768	30932474
AllCCS	[M+H]+	139.3	32859911
AllCCS	[M+H-H2O]+	135.0	32859911
AllCCS	[M+NH4]+	143.4	32859911
AllCCS	[M+Na]+	144.5	32859911
AllCCS	[M-H]-	137.3	32859911
AllCCS	[M+Na-2H]-	137.8	32859911
AllCCS	[M+HCOO]-	138.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Aminomethyl-7-carbaguanine	NCC1=CNC2=C1C(=O)NC(N)=N2	3218.3	Standard polar	33892256
7-Aminomethyl-7-carbaguanine	NCC1=CNC2=C1C(=O)NC(N)=N2	2032.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine	NCC1=CNC2=C1C(=O)NC(N)=N2	2424.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Aminomethyl-7-carbaguanine,1TMS,isomer #1	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N2	2316.4	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #1	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N2	2359.3	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #1	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N2	3493.7	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1	2306.7	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1	2311.8	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1	3520.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #3	C[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O	2264.3	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #3	C[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O	2294.9	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #3	C[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O	3549.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #4	C[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O	2292.3	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #4	C[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O	2281.0	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #4	C[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O	3641.9	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #1	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N2	2313.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #1	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N2	2422.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #1	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N2	3294.3	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #2	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C	2373.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #2	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C	2453.0	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #2	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C	3334.1	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #3	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N2	2279.5	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #3	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N2	2393.0	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #3	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N2	3171.2	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #4	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N2	2312.9	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #4	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N2	2364.8	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #4	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N2	3293.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #5	C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C	2258.7	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #5	C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C	2354.4	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #5	C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C	3211.7	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]1	2319.9	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]1	2326.9	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]1	3245.2	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C	2297.4	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C	2341.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C	3207.7	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #8	C[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C)C1=O	2309.8	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #8	C[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C)C1=O	2269.0	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #8	C[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C)C1=O	3379.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=C[NH]2)C(=O)[NH]1	2327.4	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=C[NH]2)C(=O)[NH]1	2480.3	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=C[NH]2)C(=O)[NH]1	3104.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #10	C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2336.3	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #10	C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2329.4	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #10	C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3006.1	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #2	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N2	2287.4	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #2	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N2	2399.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #2	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N2	3022.2	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #3	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2250.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #3	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2475.6	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #3	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2856.9	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #4	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2	2295.6	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #4	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2	2408.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #4	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2	2969.5	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #5	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C	2327.9	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #5	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C	2488.4	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #5	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C	3087.1	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #6	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C	2389.5	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #6	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C	2471.6	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #6	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C	3208.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #7	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N2	2307.2	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #7	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N2	2350.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #7	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N2	3105.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #8	C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C	2303.4	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #8	C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C	2407.8	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #8	C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C	2936.5	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #9	C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2316.5	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #9	C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2438.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #9	C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2958.2	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #1	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2366.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #1	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2574.3	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #1	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2713.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C)C(=O)[NH]1	2394.5	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C)C(=O)[NH]1	2503.0	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C)C(=O)[NH]1	2891.6	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=C[NH]2)C(=O)N1[Si](C)(C)C	2419.9	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=C[NH]2)C(=O)N1[Si](C)(C)C	2513.1	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=C[NH]2)C(=O)N1[Si](C)(C)C	2831.0	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #4	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2309.3	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #4	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2502.3	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #4	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2668.7	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #5	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2	2342.3	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #5	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2	2419.9	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #5	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N2	2773.7	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #6	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2342.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #6	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2523.8	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #6	C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2639.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #7	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C	2415.7	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #7	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C	2488.1	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #7	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C	3064.2	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #8	C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2386.6	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #8	C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2453.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #8	C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2805.0	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #1	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2473.6	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #1	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2630.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #1	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2619.5	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #2	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2500.1	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #2	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2648.0	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #2	C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2549.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2488.8	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2538.1	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2709.7	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #4	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2417.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #4	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2549.6	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #4	C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2550.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,6TMS,isomer #1	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2606.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,6TMS,isomer #1	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2681.6	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,6TMS,isomer #1	C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C	2516.6	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N2	2562.8	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N2	2547.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N2	3542.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1	2516.6	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1	2500.1	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1	3525.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O	2554.7	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O	2429.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O	3611.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O	2521.8	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O	2465.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O	3614.6	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2	2734.1	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2	2811.6	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2	3272.7	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C(C)(C)C	2818.7	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C(C)(C)C	2837.7	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C(C)(C)C	3313.6	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N)=N2	2753.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N)=N2	2737.1	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N)=N2	3219.7	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	2792.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	2797.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	3283.3	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2691.5	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2761.6	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3152.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2775.5	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2677.6	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3248.0	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C	2747.6	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C	2770.0	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C	3187.5	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C1=O	2806.1	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C1=O	2643.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C1=O	3395.6	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C[NH]2)C(=O)[NH]1	2924.2	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C[NH]2)C(=O)[NH]1	3085.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C[NH]2)C(=O)[NH]1	3203.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2973.8	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2907.9	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3098.6	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2	2910.2	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2	2985.9	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N2	3133.1	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2813.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3068.3	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3002.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2	2960.1	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2	3049.6	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2	3072.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C(C)(C)C	2932.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C(C)(C)C	3020.6	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C(C)(C)C	3169.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2)[Si](C)(C)C(C)(C)C	3028.1	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2)[Si](C)(C)C(C)(C)C	3082.3	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2)[Si](C)(C)C(C)(C)C	3249.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	2960.1	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	2968.0	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	3210.5	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2911.7	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2947.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3023.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2948.3	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.3	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3031.5	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	3104.5	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	3357.3	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	3009.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3135.5	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3268.6	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3138.0	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C	3201.2	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C	3326.7	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C	3079.1	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3032.1	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3257.8	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2985.6	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2	3157.1	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2	3202.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N2	3046.2	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=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	3105.6	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=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	3312.7	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=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	2966.6	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2)[Si](C)(C)C(C)(C)C	3211.0	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2)[Si](C)(C)C(C)(C)C	3241.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2)[Si](C)(C)C(C)(C)C	3249.7	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.9	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3158.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3035.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	3325.6	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	3513.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	3004.9	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=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)[Si](C)(C)C(C)(C)C	3399.3	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=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)[Si](C)(C)C(C)(C)C	3558.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=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)[Si](C)(C)C(C)(C)C	2965.8	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3432.5	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3433.5	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3093.4	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=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	3328.6	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=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	3436.1	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=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	2987.2	Standard polar	33892256
7-Aminomethyl-7-carbaguanine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=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)[Si](C)(C)C(C)(C)C	3627.4	Semi standard non polar	33892256
7-Aminomethyl-7-carbaguanine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=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)[Si](C)(C)C(C)(C)C	3661.2	Standard non polar	33892256
7-Aminomethyl-7-carbaguanine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=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)[Si](C)(C)C(C)(C)C	3030.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminomethyl-7-carbaguanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vr-1900000000-6c74d2d331883324fbd8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminomethyl-7-carbaguanine 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 - 7-Aminomethyl-7-carbaguanine 10V, Positive-QTOF	splash10-03e9-0900000000-186cf56f77e8ac46162e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 20V, Positive-QTOF	splash10-03di-0900000000-e42a8c4daace1afde7ae	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 40V, Positive-QTOF	splash10-0229-1900000000-d9d17cbc8d643eb3bb92	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 10V, Negative-QTOF	splash10-004i-0900000000-7c00db685d48eeeaa166	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 20V, Negative-QTOF	splash10-004j-2900000000-8a8ba88dc9cf497add5e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 40V, Negative-QTOF	splash10-0006-9600000000-8d2f3dc2af852732e95b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 10V, Negative-QTOF	splash10-004i-0900000000-640c17980dbf68c2f745	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 20V, Negative-QTOF	splash10-03dj-1900000000-ed2d82c910ac3948e2e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 40V, Negative-QTOF	splash10-0006-9700000000-110463c1e8dbf082afcf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 10V, Positive-QTOF	splash10-001i-0900000000-056d9eb91af27afcf50d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 20V, Positive-QTOF	splash10-03di-0900000000-8b141eab907933d865b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 40V, Positive-QTOF	splash10-0075-4900000000-b0875f15fc961a04cee6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03304

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028377

KNApSAcK ID

Not Available

Chemspider ID

166

KEGG Compound ID

C16675

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171

PDB ID

PRF

ChEBI ID

45126

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

Not Available

Enzymes

Enzyme Details

1. Queuine tRNA-ribosyltransferase

General function:: Involved in queuine tRNA-ribosyltransferase activity
Specific function:: Interacts with QTRTD1 to form an active queuine tRNA-ribosyltransferase. This enzyme exchanges queuine for the guanine at the wobble position of tRNAs with GU(N) anticodons (tRNA-Asp, -Asn, -His and -Tyr), thereby forming the hypermodified nucleoside queuosine (Q) (7-(((4,5-cis-dihydroxy-2-cyclopenten-1-yl)amino)methyl)-7-deazaguanosine) (By similarity).
Gene Name:: QTRT1
Uniprot ID:: Q9BXR0
Molecular weight:: 44047.3

Reactions

tRNA guanine + 7-Aminomethyl-7-carbaguanine → tRNA 7-aminomethyl-7-carbaguanine + Guanine	details

Enzyme Details

2. Queuine tRNA-ribosyltransferase subunit QTRTD1

General function:: Involved in queuine tRNA-ribosyltransferase activity
Specific function:: Interacts with QTRT1 to form an active queuine tRNA-ribosyltransferase. This enzyme exchanges queuine for the guanine at the wobble position of tRNAs with GU(N) anticodons (tRNA-Asp, -Asn, -His and -Tyr), thereby forming the hypermodified nucleoside queuosine (Q) (7-(((4,5-cis-dihydroxy-2-cyclopenten-1-yl)amino)methyl)-7-deazaguanosine) (By similarity).
Gene Name:: QTRTD1
Uniprot ID:: Q9H974
Molecular weight:: 48203.07

Reactions

tRNA guanine + 7-Aminomethyl-7-carbaguanine → tRNA 7-aminomethyl-7-carbaguanine + Guanine	details

Showing metabocard for 7-Aminomethyl-7-carbaguanine (HMDB0011690)

MOL for HMDB0011690 (7-Aminomethyl-7-carbaguanine)

3D MOL for HMDB0011690 (7-Aminomethyl-7-carbaguanine)

3D SDF for HMDB0011690 (7-Aminomethyl-7-carbaguanine)

3D-SDF for HMDB0011690 (7-Aminomethyl-7-carbaguanine)

PDB for HMDB0011690 (7-Aminomethyl-7-carbaguanine)

3D PDB for HMDB0011690 (7-Aminomethyl-7-carbaguanine)

SMILES for HMDB0011690 (7-Aminomethyl-7-carbaguanine)

INCHI for HMDB0011690 (7-Aminomethyl-7-carbaguanine)

Structure for HMDB0011690 (7-Aminomethyl-7-carbaguanine)

3D Structure for HMDB0011690 (7-Aminomethyl-7-carbaguanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions

Reactions