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Molecule
2-Methyl-4-(9H-Purin-6-Ylamino)-2-Buten-1-Ol
CAS: 13114-27-7 · C10H13N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13114-27-7
- Molecular Formula
- C10H13N5O
- Molecular Mass
- 219.25 g/mol
Identifiers
CAS Registry Number
13114-27-7
SMILES
CC(=CCNc1nc[nH]c2ncnc1-2)CO
InChI Key
UZKQTCBAMSWPJD-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)
Names and Synonyms
- 2-Methyl-4-(9H-Purin-6-Ylamino)-2-Buten-1-Ol Systematic Name
- 2-Buten-1-ol, 2-methyl-4-(9H-purin-6-ylamino)- Synonym
- 2-Buten-1-ol, 2-methyl-4-(purin-6-ylamino)- Synonym
- 2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)- Synonym
- 2-Methyl-4-(9H-purin-6-ylamino)-2-buten-1-ol Synonym
- 2-Methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.25 g/mol | CAS Common Chemistry |
| 219.248 g/mol | RDKit | |
| 220.256 g/mol | chempirical lib | |
| Canonical SMILES | OCC(=CCNC1=NC=NC=2N=CNC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=UZKQTCBAMSWPJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-4-(9H-purin-6-ylamino)-2-buten-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.72000000000001 Ų | RDKit |
| 86.72 Ų | RDKit | |
| 81.34 Ų | chempirical lib | |
| LogP | 0.6549999999999998 | RDKit |
| 0.655 | RDKit | |
| Molar Refractivity | 60.132200000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 219.112010036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 219.25 g/mol. Edit any field — others recompute live.
