[(6S,9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6$l^{5}-phosphadecan-2-ium-6-yl]sulfanide

• ChemBase ID: 1977
• Molecular Formular: C18H36NO6PS2
• Molecular Mass: 457.585301
• Monoisotopic Mass: 457.17216651
• SMILES: CCCCC(=O)OC[C@H](COP(=S)([S-])OCC[N+](C)(C)C)OC(=O)CCCC
• Canonical SMILES: CCCCC(=O)O[C@@H](COP(=S)(OCC[N+](C)(C)C)[S-])COC(=O)CCCC
• InChI: InChI=1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1
• InChIKey: WEXRBKRFCBLWEL-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6S,9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6$l^{5}-phosphadecan-2-ium-6-yl]sulfanide
• IUPAC Traditional name: [(6S,9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6$l^{5}-phosphadecan-2-ium-6-yl]sulfanide
• Synonyms: 1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine

Database IDs

• PubChem SID: 46505514; 160965432
• PubChem CID: 447776

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3482877
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6257238
• LogD (pH = 7.4): 2.625754
• Log P: -0.031263646
• Molar Refractivity: 130.6249 cm^3
• Polarizability: 48.37902 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.58
• LOG S: -6.47
• Solubility (Water): 1.75e-04 g/l

DETAILS

DrugBank - DB02225

Drug information: experimental