aluminum; calcium; 2-acetyloxybenzoate; 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol; urea; chloride; trihydroxide

Systemtic Name: aluminum; calcium; 2-acetyloxybenzoate; 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol; urea; chloride; trihydroxide Openeye Name: aluminum; calcium; 2-acetoxybenzoate; 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol; urea; chloride; trihydroxide CAS Name: aluminum; calcium; 2-acetyloxybenzoate; 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol; urea; chloride; trihydroxide IUPAC Name: aluminum; calcium; 2-acetyloxybenzoate; 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol; urea; chloride; trihydroxide Traditional Name: aluminum; calcium; 2-acetoxybenzoate; thiamin; urea; chloride; trihydroxide Formula: C31H38AlCaClN6O13S MolecularWeight: 837.243358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[OH-].[OH-].[OH-].[Al+3].[Cl-].[Ca+2]

Isomeric SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[OH-].[OH-].[OH-].[Al+3].[Cl-].[Ca+2]

InChI

InChI=1S/C12H17N4OS.2C9H8O4.CH4N2O.Al.Ca.ClH.3H2O/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;;;;;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*2-5H,1H3,(H,11,12);(H4,2,3,4);;;1H;3*1H2/q+1;;;;+3;+2;;;;/p-6