(2R)-1-(6-amino-9H-purin-9-yl)propan-2-ol

• ChemBase ID: 2483
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: C[C@@H](O)Cn1cnc2c1ncnc2N
• Canonical SMILES: C[C@H](Cn1cnc2c1ncnc2N)O
• InChI: InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1
• InChIKey: MJZYTEBKXLVLMY-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(6-amino-9H-purin-9-yl)propan-2-ol
• IUPAC Traditional name: (2R)-1-(6-aminopurin-9-yl)propan-2-ol
• Synonyms: D-(-)-9-(2-Hydroxypropyl)adenine; (αR)-6-Amino-α-methyl-9H-purine-9-ethanol; (R)-9-[2-(Hydroxypropyl] Adenine(Desphosphoryl Tenofovir); (R)-6-aMino-alpha-Methyl-9H-purine-9-ethanol (HPA); (R)-1-(6-AMino-9H-purin-9-yl)propan-2-ol; 9-Hydroxypropyladenine, R-Isomer; 9-Hydroxypropyladenine, S-Isomer; 泰诺福韦第一步的中间体

Database IDs

• CAS Number: 14047-28-0
• PubChem SID: 160965933; 46508231; 46508593
• PubChem CID: 445211

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.16671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7315612
• LogD (pH = 7.4): -0.5831355
• Log P: -0.58086365
• Molar Refractivity: 52.2071 cm^3
• Polarizability: 19.433535 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.29
• LOG S: -1.55
• Solubility (Water): 5.45e+00 g/l

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 190-195°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%

DETAILS

DrugBank - DB03000

Drug information: experimental

DrugBank - DB02765

Drug information: experimental