[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2-amino-6-chloro-9H-purin-9-yl)oxolan-2-yl]methyl acetate

• ChemBase ID: 159941
• Molecular Formular: C16H18ClN5O7
• Molecular Mass: 427.79642
• Monoisotopic Mass: 427.08947562
• SMILES: n1c(nc2c(c1Cl)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)N
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1nc(N)nc2Cl)COC(=O)C
• InChI: InChI=1S/C16H18ClN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12-,15-/m1/s1
• InChIKey: HLVGVJFVAKPFOZ-SDBHATRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2-amino-6-chloro-9H-purin-9-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
• Synonyms: 6-Chloro-2’,3’,5’-tri-O-acetylguanosine; 6-Chloro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-9H-purin-2-amine; 2',3',5'-Tri-O-acetyl-6-chloroguanosine; NSC 70388; 2-Amino-6-chloro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)purine; 2-Amino-6-chloro-9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)purine

Database IDs

• CAS Number: 16321-99-6
• PubChem SID: 162254076
• PubChem CID: 10788628

CALCULATED PROPERTIES

• Acid pKa: 16.277569
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.14095563
• LogD (pH = 7.4): 0.14096262
• Log P: 0.1409627
• Molar Refractivity: 96.1487 cm^3
• Polarizability: 38.166042 Å^3
• Polar Surface Area: 157.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Crystalline Solid
• Melting Point: 140-142°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%