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Molecule
2-Aminopurine Riboside
CAS: 4546-54-7 · C10H13N5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4546-54-7
- Molecular Formula
- C10H13N5O4
- Molecular Mass
- 267.25 g/mol
Identifiers
CAS Registry Number
4546-54-7
SMILES
N=c1nc2c(c[nH]1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
JVOJULURLCZUDE-JXOAFFINSA-N
InChI
InChI=1S/C10H13N5O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2,(H2,11,12,14)/t5-,6-,7-,9-/m1/s1
Names and Synonyms
- 2-Aminopurine Riboside Systematic Name
- 9H-Purin-2-amine, 9-β-D-ribofuranosyl- Synonym
- 9H-Purine, 2-amino-9-β-D-ribofuranosyl- Synonym
- 9-β-D-Ribofuranosyl-9H-purin-2-amine Synonym
- 2-Amino-9-β-D-ribofuranosylpurine Synonym
- 2-Aminopurine riboside Synonym
- 2-Aminonebularine Synonym
- 2-Aminopurine ribonucleoside Synonym
- NSC 36906 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.25 g/mol | CAS Common Chemistry |
| 267.245 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=NC=3C=NC(=NC32)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2,(H2,11,12,14)/t5-,6-,7-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JVOJULURLCZUDE-JXOAFFINSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 2-Aminopurine riboside | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.27 Ų | RDKit |
| LogP | -2.1496299999999997 | RDKit |
| -2.1496 | RDKit | |
| Molar Refractivity | 60.742800000000024 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 267.096753896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
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MW = 267.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N5O4.
