Cocarboxylase tetrahydrate

C₁₂H₂₆N₄O₁₁P₂SCAS 68684-55-9496.36 g/mol

Open in Covalent MOL file

Phosphate Primary amine

Properties

Molecular formula: C₁₂H₂₆N₄O₁₁P₂S
Molar mass: 496.36 g/mol
Exact mass: 496.0794 Da
logP: -3.09Crippen estimate
Polar surface area: 297.8 Å²
H-bond donors / acceptors: 3 / 9
Rotatable bonds: 8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

68684-55-9

SMILES

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

InChIKey

KLOLNRGPRQYTIW-UHFFFAOYSA-N

InChI

InChI=1S/C12H18N4O7P2S.4H2O/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);4*1H2

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Work with Cocarboxylase tetrahydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Thiamine pyrophosphate154-87-043 % similar 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium70-16-633 % similar Thiamine nitrate532-43-432 % similar Vitamin B159-43-831 % similar Thiamine hydrochloride67-03-830 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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