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Heteropyrithiamine - Substance Summary (SID 5659)


Data Source:   
Depositor: KEGG
External ID: C02691

Depositor-Supplied Synonyms: (Total: 2)
Sort:
Heteropyrithiamine
C02691


Properties Computed from Structure:
Molecular Weight201.24772 [g/mol]
Molecular FormulaC11H13N4+
XLogP3-AA0.9
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count2
Tautomer Count3
Exact Mass201.114021
MonoIsotopic Mass201.114021
Topological Polar Surface Area55.7
Heavy Atom Count15
Formal Charge1
Complexity191
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine
Canonical SMILES: CC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2
InChI: InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,
1H3,(H2,12,13,14)/q+1
InChIKey: SPQICHFDXHERAC-UHFFFAOYSA-N


Substance Information:
SID 5659   
Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 439786   
Create Date: 2004-09-16

Related Substances:
Same: 7 Links

Similar Substances: 718 Links


Depositor-Supplied Comments:
3DMET: B00484
Is a reactant or product of enzyme EC 2.5.1.2
     
Compound Displayed

2D

3D
Compound ID439786
Molecular Weight201.24772 [g/mol]
Molecular FormulaC11H13N4+
XLogP3-AA0.9
H-Bond Donor1
H-Bond Acceptor3


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