disodium hydrogen ({4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl phosphonato}oxy)phosphonate

• ChemBase ID: 287162
• Molecular Formular: C9H13N3Na2O12P2
• Molecular Mass: 463.139482
• Monoisotopic Mass: 462.97698469
• SMILES: O=P([O-])(OP(=O)(Oc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N)[O-])O.[Na+].[Na+]
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(OP(=O)(OP(=O)(O)[O-])[O-])c(nc1=O)N.[Na+].[Na+]
• InChI: InChI=1S/C9H15N3O12P2.2Na/c10-7-3(23-26(20,21)24-25(17,18)19)1-12(9(16)11-7)8-6(15)5(14)4(2-13)22-8;;/h1,4-6,8,13-15H,2H2,(H,20,21)(H2,10,11,16)(H2,17,18,19);;/q;2*+1/p-2/t4-,5-,6-,8-;;/m1../s1
• InChIKey: BHEVOIVFYVMRPE-HGXRYYEQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrogen ({4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl phosphonato}oxy)phosphonate
• IUPAC Traditional name: disodium hydrogen {4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl phosphonato}oxyphosphonate
• Synonyms: Sodium 4-amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-5-yl hydrogendiphosphate

Database IDs

• CAS Number: 54394-90-0
• MDL Number: MFCD00084682
• PubChem SID: 180672693
• PubChem CID: 71463651

CALCULATED PROPERTIES

• Acid pKa: 1.529805
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): -8.631594
• LogD (pH = 7.4): -9.159355
• Log P: -4.120005
• Molar Refractivity: 76.0146 cm^3
• Polarizability: 31.365408 Å^3
• Polar Surface Area: 247.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%