1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidophosphoryl] hydrogen phosphate;hydrochloride

2.1.2 InChI

InChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H

2.1.3 InChI Key

YXVCLPJQTZXJLH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOP(=O)([O-])OP(=O)(O)[O-].Cl

2.1.5 Isomeric SMILES

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOP(=O)([O-])OP(=O)(O)[O-].Cl

2.2 Create Date

2016-09-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉ClN₄O₇P₂S
Molecular Weight	460.77 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	460.0138218 g/mol
Monoisotopic Mass	460.0138218 g/mol
Topological Polar Surface Area	204 A^2
Heavy Atom Count	27
Formal Charge	0
Complexity	557
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Cocarboxylase

Cocarboxylase

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