{[(S)-(2-[methyl(4-methylpent-3-en-1-yl)amino]ethyl phosphonato)]oxy}phosphonate

• ChemBase ID: 2110
• Molecular Formular: C9H18NO7P2---
• Molecular Mass: 314.189242
• Monoisotopic Mass: 314.05585018
• SMILES: CN(CCOP(=O)([O-])OP(=O)([O-])[O-])CCC=C(C)C
• Canonical SMILES: CN(CCC=C(C)C)CCOP(=O)(OP(=O)([O-])[O-])[O-]
• InChI: InChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3
• InChIKey: UWHNDWYDKGVRGE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(S)-(2-[methyl(4-methylpent-3-en-1-yl)amino]ethyl phosphonato)]oxy}phosphonate
• IUPAC Traditional name: [(S)-(2-[methyl(4-methylpent-3-en-1-yl)amino]ethyl phosphonato)]oxyphosphonate
• Synonyms: 3-Aza-2,3-Dihydrogeranyl Diphosphate

Database IDs

• PubChem SID: 46509112; 160965564
• PubChem CID: 4469807

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7361045
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.9331903
• LogD (pH = 7.4): -3.5435436
• Log P: -1.0783386
• Molar Refractivity: 68.5343 cm^3
• Polarizability: 27.831701 Å^3
• Polar Surface Area: 125.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.18
• LOG S: -1.12
• Solubility (Water): 2.79e+01 g/l

DETAILS

DrugBank - DB02369

Drug information: experimental