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Molecule
(Αs)-6-Amino-Α-Methyl-9H-Purine-9-Ethanol
CAS: 14047-27-9 · C8H11N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14047-27-9
- Molecular Formula
- C8H11N5O
- Molecular Mass
- 193.21 g/mol
Identifiers
CAS Registry Number
14047-27-9
SMILES
C[C@H](O)Cn1cnc2c(N)ncnc21
InChI Key
MJZYTEBKXLVLMY-YFKPBYRVSA-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-/m0/s1
Names and Synonyms
- (Αs)-6-Amino-Α-Methyl-9H-Purine-9-Ethanol Synonym
- 9H-Purine-9-ethanol, 6-amino-α-methyl-, (αS)- Synonym
- 9H-Purine-9-ethanol, 6-amino-α-methyl-, L- Synonym
- 9H-Purine-9-ethanol, 6-amino-α-methyl-, (S)- Synonym
- (αS)-6-Amino-α-methyl-9H-purine-9-ethanol Synonym
- L-(+)-9-(2-Hydroxypropyl)adenine Synonym
- 9-[(2S)-2-Hydroxypropyl]adenine Synonym
- (S)-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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MJZYTEBKXLVLMY-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | (αS)-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
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1
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200 ppm
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| 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.
External Resources
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MW = 193.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N5O.
