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Molecule
Isopentenyladenine
CAS: 2365-40-4 · C10H13N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2365-40-4
- Molecular Formula
- C10H13N5
- Molecular Mass
- 203.25 g/mol
Identifiers
CAS Registry Number
2365-40-4
SMILES
CC(C)=CCNc1nc[nH]c2ncnc1-2
InChI Key
HYVABZIGRDEKCD-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
Names and Synonyms
- Isopentenyladenine Common Name
- N6-(Δ2-Isopentenyl)aminopurine Synonym
- 6-(Δ2-Isopentenylamino)purine Synonym
- N6-(γ,γ-Dimethylallyl)aminopurine Synonym
- 6-Isopentenyladenine Synonym
- N-(3-Methyl-2-butenyl)-1H-purin-6-amine Synonym
- IPA Synonym
- Bryokinin Synonym
- DMAA Synonym
- NSC 106958 Synonym
- Enadenine Synonym
- N6-Isopentenyladenine Synonym
- 9H-Purin-6-amine, N-(3-methyl-2-buten-1-yl)- Synonym
- Adenine, N-(3-methyl-2-butenyl)- Synonym
- 1H-Purin-6-amine, N-(3-methyl-2-butenyl)- Synonym
- N-(3-Methyl-2-buten-1-yl)-9H-purin-6-amine Synonym
- 6-(γ,γ-Dimethylallylamino)purine Synonym
- 6-N-(3-Methylbut-2-enylamino)purine Synonym
- N-(γ,γ-Dimethylallyl)adenine Synonym
- N6-Isopentenyladenine Synonym
- N6-(2-Isopentenyl)adenine Synonym
- N6-(3-Methyl-2-butenyl)adenine Synonym
- 2ip Synonym
- N6-(Δ2-Isopentenyl)adenine Synonym
- Isopentenyladenine Synonym
- 6-(3-Methyl-2-buten-1-ylamino)purine Synonym
- N-(3-Methyl-2-butenyl)adenine Synonym
- 6-[(3-Methyl-2-butenyl)amino]purine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.25 g/mol | CAS Common Chemistry |
| 203.24900000000002 g/mol | RDKit | |
| 203.249 g/mol | RDKit | |
| 204.257 g/mol | chempirical lib | |
| Canonical SMILES | N1=CN=C(NCC=C(C)C)C=2NC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=HYVABZIGRDEKCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-220 °C | CAS Common Chemistry |
| Name | Isopentenyladenine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.49000000000001 Ų | RDKit |
| 66.49 Ų | RDKit | |
| 61.11 Ų | chempirical lib | |
| LogP | 1.6825999999999997 | RDKit |
| 1.6826 | RDKit | |
| Molar Refractivity | 58.720400000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 203.11709541599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 203.25 g/mol. Edit any field — others recompute live.
