disodium [(2R,5R)-5-(2-amino-6-hydroxy-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 220935
• Molecular Formular: C10H12N5Na2O7P
• Molecular Mass: 391.184881
• Monoisotopic Mass: 391.02697294
• SMILES: n1(c2c(nc1)c(nc(n2)N)O)[C@@H]1O[C@@H](C(C1)O)COP(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: OC1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1nc(N)nc2O.[Na+].[Na+]
• InChI: InChI=1S/C10H14N5O7P.2Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);;/q;2*+1/p-2/t4?,5-,6-;;/m1../s1
• InChIKey: CTPAMSRBXKGZCJ-IQEIDYFMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,5R)-5-(2-amino-6-hydroxy-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium [(2R,5R)-5-(2-amino-6-hydroxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate

Database IDs

• PubChem SID: 164276845
• PubChem CID: 42648701

CALCULATED PROPERTIES

• Acid pKa: 1.3959663
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -3.3791451
• LogD (pH = 7.4): -4.4628587
• Log P: -1.3509825
• Molar Refractivity: 72.2413 cm^3
• Polarizability: 28.845606 Å^3
• Polar Surface Area: 191.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 Na+
• Classification: Genuine Natural Compounds