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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-02-04 14:42:31 UTC
Update Date2020-02-26 21:35:39 UTC
HMDB IDHMDB0011690
Secondary Accession Numbers
  • HMDB11690
Metabolite Identification
Common Name7-Aminomethyl-7-carbaguanine
Description7-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
Data?1582752939
Synonyms
ValueSource
7-DEAZA-7-aminomethyl-guanineChEBI
7-Aminomethyl-7-deazaguanineKegg
PreQ1HMDB
Chemical FormulaC7H9N5O
Average Molecular Weight179.1793
Monoisotopic Molecular Weight179.080709935
IUPAC Name2-amino-5-(aminomethyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
Traditional Name7-aminomethyl-7-deazaguanine
CAS Registry NumberNot 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 KeyMEYMBLGOKYDGLZ-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrimidines
Sub ClassPyrrolo[2,3-d]pyrimidines
Direct ParentPyrrolo[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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.93 g/LALOGPS
logP10(-1.4) g/LALOGPS
logP10(-1.2) g/LChemAxon
logS10(-1.8) g/LALOGPS
pKa (Strongest Acidic)11.04ChemAxon
pKa (Strongest Basic)8.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area109.29 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.67 m³·mol⁻¹ChemAxon
Polarizability17.44 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.06431661259
DarkChem[M-H]-136.9131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Aminomethyl-7-carbaguanineNCC1=CNC2=C1C(=O)NC(N)=N23218.3Standard polar33892256
7-Aminomethyl-7-carbaguanineNCC1=CNC2=C1C(=O)NC(N)=N22032.2Standard non polar33892256
7-Aminomethyl-7-carbaguanineNCC1=CNC2=C1C(=O)NC(N)=N22424.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Aminomethyl-7-carbaguanine,1TMS,isomer #1C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N22316.4Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #1C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N22359.3Standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #1C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N23493.7Standard polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #2C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]12306.7Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #2C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]12311.8Standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #2C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]13520.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #3C[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O2264.3Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #3C[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O2294.9Standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #3C[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O3549.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #4C[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O2292.3Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #4C[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O2281.0Standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TMS,isomer #4C[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O3641.9Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #1C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N22313.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #1C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N22422.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #1C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N23294.3Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #2C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C2373.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #2C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C2453.0Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #2C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C3334.1Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #3C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N22279.5Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #3C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N22393.0Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #3C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N23171.2Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #4C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N22312.9Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #4C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N22364.8Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #4C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N23293.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #5C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C2258.7Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #5C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C2354.4Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #5C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C3211.7Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #6C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]12319.9Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #6C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]12326.9Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #6C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]13245.2Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #7C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C2297.4Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #7C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C2341.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #7C[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C3207.7Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #8C[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C)C1=O2309.8Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #8C[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C)C1=O2269.0Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TMS,isomer #8C[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C)C1=O3379.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #1C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=C[NH]2)C(=O)[NH]12327.4Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #1C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=C[NH]2)C(=O)[NH]12480.3Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #1C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=C[NH]2)C(=O)[NH]13104.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #10C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C2336.3Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #10C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C2329.4Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #10C[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C3006.1Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #2C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N22287.4Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #2C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N22399.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #2C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N[Si](C)(C)C)=N23022.2Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #3C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N22250.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #3C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N22475.6Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #3C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N22856.9Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #4C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N22295.6Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #4C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N22408.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #4C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N22969.5Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #5C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C2327.9Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #5C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C2488.4Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #5C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C3087.1Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #6C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C2389.5Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #6C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C2471.6Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #6C[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C3208.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #7C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N22307.2Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #7C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N22350.2Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #7C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N23105.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #8C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C2303.4Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #8C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C2407.8Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #8C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C2936.5Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #9C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2316.5Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #9C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2438.2Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TMS,isomer #9C[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2958.2Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #1C[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)C2366.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #1C[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)C2574.3Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #1C[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)C2713.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #2C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C)C(=O)[NH]12394.5Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #2C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C)C(=O)[NH]12503.0Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #2C[Si](C)(C)NC1=NC2=C(C(CN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C)C(=O)[NH]12891.6Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #3C[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)C2419.9Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #3C[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)C2513.1Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #3C[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)C2831.0Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #4C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N22309.3Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #4C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N22502.3Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #4C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N22668.7Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #5C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N22342.3Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #5C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N22419.9Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #5C[Si](C)(C)NCC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N22773.7Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #6C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N22342.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #6C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N22523.8Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #6C[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N22639.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #7C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C2415.7Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #7C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C2488.1Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #7C[Si](C)(C)N(CC1=CN([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(N)=N2)[Si](C)(C)C3064.2Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #8C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2386.6Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #8C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2453.2Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TMS,isomer #8C[Si](C)(C)N(C1=NC2=C(C(CN)=CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2805.0Standard polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #1C[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)C2473.6Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #1C[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)C2630.2Standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #1C[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)C2619.5Standard polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #2C[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)C2500.1Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #2C[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)C2648.0Standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #2C[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)C2549.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #3C[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)C2488.8Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #3C[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)C2538.1Standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #3C[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)C2709.7Standard polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #4C[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)=N22417.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #4C[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)=N22549.6Standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TMS,isomer #4C[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)=N22550.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,6TMS,isomer #1C[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)C2606.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,6TMS,isomer #1C[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)C2681.6Standard non polar33892256
7-Aminomethyl-7-carbaguanine,6TMS,isomer #1C[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)C2516.6Standard polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N22562.8Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N22547.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N)=N23542.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]12516.6Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]12500.1Standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]13525.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O2554.7Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O2429.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C(CN)C2=C1N=C(N)[NH]C2=O3611.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O2521.8Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O2465.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=C[NH]2)C1=O3614.6Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N22734.1Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N22811.6Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)[NH]C(N[Si](C)(C)C(C)(C)C)=N23272.7Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C(C)(C)C2818.7Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C(C)(C)C2837.7Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=C[NH]C2=C1C(=O)[NH]C(N)=N2)[Si](C)(C)C(C)(C)C3313.6Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N)=N22753.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N)=N22737.1Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCC1=CN([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(N)=N23219.7Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N22792.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N22797.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCC1=C[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N23283.3Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C2691.5Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C2761.6Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(CN)=C[NH]2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C3152.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]12775.5Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]12677.6Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]13248.0Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C2747.6Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C2770.0Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC2=C(C(CN)=C[NH]2)C(=O)N1[Si](C)(C)C(C)(C)C3187.5Standard polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C1=O2806.1Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C1=O2643.2Standard non polar33892256
7-Aminomethyl-7-carbaguanine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C(CN)=CN2[Si](C)(C)C(C)(C)C)C1=O3395.6Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #1CC(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]12924.2Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #1CC(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]13085.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #1CC(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]13203.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #10CC(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)C2973.8Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #10CC(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)C2907.9Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #10CC(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)C3098.6Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #2CC(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)=N22910.2Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #2CC(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)=N22985.9Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #2CC(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)=N23133.1Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #3CC(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)=N22813.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #3CC(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)=N23068.3Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #3CC(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)=N23002.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #4CC(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)=N22960.1Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #4CC(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)=N23049.6Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #4CC(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)=N23072.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #5CC(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)C2932.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #5CC(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)C3020.6Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #5CC(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)C3169.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #6CC(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)C3028.1Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #6CC(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)C3082.3Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #6CC(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)C3249.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #7CC(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)=N22960.1Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #7CC(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)=N22968.0Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #7CC(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)=N23210.5Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #8CC(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)C2911.7Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #8CC(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)C2947.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #8CC(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)C3023.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #9CC(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)C2948.3Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #9CC(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)C3041.3Standard non polar33892256
7-Aminomethyl-7-carbaguanine,3TBDMS,isomer #9CC(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)C3031.5Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #1CC(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)C3104.5Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #1CC(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)C3357.3Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #1CC(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)C3009.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #2CC(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]13135.5Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #2CC(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]13268.6Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #2CC(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]13138.0Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #3CC(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)C3201.2Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #3CC(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)C3326.7Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #3CC(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)C3079.1Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #4CC(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)=N23032.1Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #4CC(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)=N23257.8Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #4CC(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)=N22985.6Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #5CC(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)=N23157.1Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #5CC(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)=N23202.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #5CC(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)=N23046.2Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #6CC(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)=N23105.6Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #6CC(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)=N23312.7Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #6CC(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)=N22966.6Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #7CC(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)C3211.0Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #7CC(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)C3241.2Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #7CC(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)C3249.7Standard polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #8CC(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)C3157.9Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #8CC(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)C3158.2Standard non polar33892256
7-Aminomethyl-7-carbaguanine,4TBDMS,isomer #8CC(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)C3035.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #1CC(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)C3325.6Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #1CC(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)C3513.2Standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #1CC(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)C3004.9Standard polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #2CC(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)C3399.3Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #2CC(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)C3558.2Standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #2CC(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)C2965.8Standard polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #3CC(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)C3432.5Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #3CC(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)C3433.5Standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #3CC(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)C3093.4Standard polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #4CC(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)=N23328.6Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #4CC(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)=N23436.1Standard non polar33892256
7-Aminomethyl-7-carbaguanine,5TBDMS,isomer #4CC(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)=N22987.2Standard polar33892256
7-Aminomethyl-7-carbaguanine,6TBDMS,isomer #1CC(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)C3627.4Semi standard non polar33892256
7-Aminomethyl-7-carbaguanine,6TBDMS,isomer #1CC(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)C3661.2Standard non polar33892256
7-Aminomethyl-7-carbaguanine,6TBDMS,isomer #1CC(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)C3030.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Aminomethyl-7-carbaguanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vr-1900000000-6c74d2d331883324fbd82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Aminomethyl-7-carbaguanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 10V, Positive-QTOFsplash10-03e9-0900000000-186cf56f77e8ac46162e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 20V, Positive-QTOFsplash10-03di-0900000000-e42a8c4daace1afde7ae2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 40V, Positive-QTOFsplash10-0229-1900000000-d9d17cbc8d643eb3bb922015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 10V, Negative-QTOFsplash10-004i-0900000000-7c00db685d48eeeaa1662015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 20V, Negative-QTOFsplash10-004j-2900000000-8a8ba88dc9cf497add5e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 40V, Negative-QTOFsplash10-0006-9600000000-8d2f3dc2af852732e95b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 10V, Negative-QTOFsplash10-004i-0900000000-640c17980dbf68c2f7452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 20V, Negative-QTOFsplash10-03dj-1900000000-ed2d82c910ac3948e2e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 40V, Negative-QTOFsplash10-0006-9700000000-110463c1e8dbf082afcf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 10V, Positive-QTOFsplash10-001i-0900000000-056d9eb91af27afcf50d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 20V, Positive-QTOFsplash10-03di-0900000000-8b141eab907933d865b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Aminomethyl-7-carbaguanine 40V, Positive-QTOFsplash10-0075-4900000000-b0875f15fc961a04cee62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03304
Phenol Explorer Compound IDNot Available
FooDB IDFDB028377
KNApSAcK IDNot Available
Chemspider ID166
KEGG Compound IDC16675
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound171
PDB IDPRF
ChEBI ID45126
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

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 + Guaninedetails
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 + Guaninedetails