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Molecule
(Αr)-6-Amino-Α-Methyl-9H-Purine-9-Ethanol
CAS: 14047-28-0 · C8H11N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14047-28-0
- Molecular Formula
- C8H11N5O
- Molecular Mass
- 193.21 g/mol
Identifiers
CAS Registry Number
14047-28-0
SMILES
C[C@@H](O)Cn1cnc2c(N)ncnc21
InChI Key
MJZYTEBKXLVLMY-RXMQYKEDSA-N
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
Names and Synonyms
- (Αr)-6-Amino-Α-Methyl-9H-Purine-9-Ethanol Synonym
- 9H-Purine-9-ethanol, 6-amino-α-methyl-, (αR)- Synonym
- 9H-Purine-9-ethanol, 6-amino-α-methyl-, D- Synonym
- 9H-Purine-9-ethanol, 6-amino-α-methyl-, (R)- Synonym
- (αR)-6-Amino-α-methyl-9H-purine-9-ethanol Synonym
- D-(-)-9-(2-Hydroxypropyl)adenine Synonym
- 9-[(2R)-2-Hydroxypropyl]adenine Synonym
- (R)-9-(2-Hydroxypropyl)adenine Synonym
- 9-[2-(R)-(Hydroxy)propyl]adenine Synonym
- (R)-(+)-9-(2-Hydroxypropyl)adenine Synonym
- (2R)-1-(6-Aminopurin-9-yl)propan-2-ol Synonym
- (R)-(+)-9-(2-Hydroxypropyl)adenine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.21 g/mol | CAS Common Chemistry |
| 193.20999999999998 g/mol | RDKit | |
| 194.218 g/mol | chempirical lib | |
| Canonical SMILES | OC(C)CN1C=NC=2C(=NC=NC21)N | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MJZYTEBKXLVLMY-RXMQYKEDSA-N | CAS Common Chemistry |
| Melting Point | 193 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | (αR)-6-Amino-α-methyl-9H-purine-9-ethanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.85 Ų | RDKit |
| 95.33 Ų | chempirical lib | |
| LogP | -0.2107000000000005 | RDKit |
| -0.2107 | RDKit | |
| Molar Refractivity | 51.41620000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 193.096359972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 193.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N5O.
