9-(2-Hydroxypropyl)adenine
Basic information
- CAS
14047-26-8- Standard SMILES
CC(O)Cn1cnc2c(N)ncnc21- InChIKey
MJZYTEBKXLVLMY-UHFFFAOYSA-N- Molecular formula
- C8H11N5O
- Average molar mass
- 193.21 g/mol
- Monoisotopic mass
- 193.09635999
Overview
structure in first source
Names & identifiers
- Preferred name
- 9-(2-Hydroxypropyl)adenine
- IUPAC
- 1-(6-aminopurin-9-yl)propan-2-ol
- English name
- Tenofovir
- Molecular formula
- C8H11N5O
- Molecular weight
- 193.21
Names & synonyms
9-(2-Hydroxypropyl)adenine14047-26-8ZUM52ZV2VDRefChem:9146999-HPA1-(6-aminopurin-9-yl)propan-2-ol1-(6-Amino-9H-purin-9-yl)propan-2-olCHEMBL5044959-(2-Hydroxypropyl)-9H-adenine6-Amino-alpha-methyl-9H-purine-9-ethanolTenofovir Impurity 3089H-Purine-9-ethanol, 6-amino-.alpha.-methyl-
Show more names
9H-Purine-9-ethanol, 6-amino-a-methyl-9H-Purine-9-ethanol, 6-amino-α-methyl-
SCHEMBL904363SCHEMBL17162883SCHEMBL294963489-(2-Hydroxy-1-propyl)adenine(S)-9-(2-Hydroxypropyl)adenine(RS)-9-(2-Hydroxypropyl)adenineBDBM502570553-(6-Amino-9-purinyl)-2-propanol
Database identifiers
- CAS
14047-26-8- PubChem CID
- 1942
- ChEMBL
CHEMBL504495- UNII
- ZUM52ZV2VD
- Nikkaji
- J122.015B
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Melting point
- 192 · 192-193 °C
- Boiling point
- 457.7 · 457.7±55.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 14.42 · 14.42±0.20(Predicted)
Chemistry & industry
Applications
Uses9-(2-Hydroxypropyl)adenine is the unlabeled form of 9-(2-Hydroxypropyl)adenine-13C5 (H952012), which is an intermediate used in the synthesis of rac Tenofovir-13C5 (>90%) (T018501), the isotope labelled analog of Tenofovir (T018500); an acyclic phosphonate nucleotide analogue and reverse transcriptase inhibitor. Also used as an anti-HIV agent and antiviral.
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Related reactions
6 records
Compound notes
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