2,6-diamino-4-[(2H10)piperidin-1-yl]-1-(sulfonatooxy)pyrimidin-1-ium

• ChemBase ID: 174643
• Molecular Formular: C9H15N5O4S
• Molecular Mass: 289.3115
• Monoisotopic Mass: 289.08447499
• SMILES: C1CCN(CC1)c1cc([n+](c(n1)N)OS(=O)(=O)[O-])N
• Canonical SMILES: Nc1cc(nc([n+]1OS(=O)(=O)[O-])N)N1CCCCC1
• InChI: InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6H,1-5H2,(H4,10,11,12,15,16,17)
• InChIKey: OEOLOEUAGSPDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-[(^2H₁₀)piperidin-1-yl]-1-(sulfonatooxy)pyrimidin-1-ium
• IUPAC Traditional name: 2,6-diamino-4-[(^2H₁₀)piperidin-1-yl]-1-(sulfonatooxy)pyrimidin-1-ium
• Synonyms: 6-(1-Piperidinyl-d10)-2,4-pyrimidinediamine-3-oxide Sulfate; 1,6-Dihydro-6-imino-4-(1-piperidinyl-d10)-1-(sulfooxy)-2-pyrimidinamine; Minoxidil Sulfate-d10

Database IDs

• PubChem SID: 164230553
• PubChem CID: 45039942

CALCULATED PROPERTIES

• Acid pKa: -3.068068
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7823557
• LogD (pH = 7.4): -0.7823569
• Log P: -0.7932935
• Molar Refractivity: 70.4127 cm^3
• Polarizability: 26.098486 Å^3
• Polar Surface Area: 138.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Light Sensitive - Protect from Light, Store in Freezer

DETAILS

Toronto Research Chemicals - M345102

Labelled Minoxidil sulfate (M345100). Minoxidil sulfate is the active metabolite of Minoxidil and is a potent (IC50=0.14μM) vascular smooth muscle relaxant. Minoxidil sulfate is a selective ATP-sensitive potassium channel opener.

REFERENCES

• Nakaya, Y., et al.: J. Dermatol. Sci., 7 (Suppl.), S104-S108 (1994)
• Ohtsuyama, M., et al.: J. Pharmacol. Exp. Ther., 269(1994)
• 823 (1994)
• Andersson, K.E., et al.: Pharmacol. Toxicol., 70, 244 (1994)
• Bray, K.M., et al.: J. Biol. Chem., 267, 11689 (1994)