[(5-amino-2-{[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-3-yl)oxy][(5-amino-3-hydroxyoxolan-2-yl)methoxy]phosphinic acid

• ChemBase ID: 110931
• Molecular Formular: C15H31N3O13P2
• Molecular Mass: 523.366462
• Monoisotopic Mass: 523.13321133
• SMILES: NC1CC(O)C(COP(=O)(O)OC2CC(N)OC2COP(=O)(O)OC2CC(N)OC2CO)O1
• Canonical SMILES: OCC1OC(CC1OP(=O)(OCC1OC(CC1OP(=O)(OCC1OC(CC1O)N)O)N)O)N
• InChI: InChI=1S/C15H31N3O13P2/c16-13-1-7(20)11(28-13)5-25-32(21,22)31-9-3-15(18)29-12(9)6-26-33(23,24)30-8-2-14(17)27-10(8)4-19/h7-15,19-20H,1-6,16-18H2,(H,21,22)(H,23,24)
• InChIKey: AWBASQCACWFTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-amino-2-{[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-3-yl)oxy][(5-amino-3-hydroxyoxolan-2-yl)methoxy]phosphinic acid
• IUPAC Traditional name: {5-amino-2-[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl}oxy(5-amino-3-hydroxyoxolan-2-yl)methoxyphosphinic acid
• Synonyms: NUCLEIC ACID, NA SALT (YEAST)

Database IDs

• CAS Number: 9007-49-2
• PubChem SID: 162096979
• PubChem CID: 44135672

CALCULATED PROPERTIES

• Acid pKa: 1.555073
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -7.4890537
• LogD (pH = 7.4): -5.8081613
• Log P: -5.411521
• Molar Refractivity: 104.5109 cm^3
• Polarizability: 44.981384 Å^3
• Polar Surface Area: 257.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217057

MP Biomedicals Rare Chemical collection