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2-Amino-6-Chloropurine Riboside
CAS: 2004-07-1 | C10H12ClN5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2004-07-1
Molecular Formula:
C10H12ClN5O4
Molecular Mass:
301.69 g/mol
Names and Synonyms:
2-Amino-6-Chloropurine Riboside
9H-Purin-2-amine, 6-chloro-9-β-D-ribofuranosyl-
2-Amino-6-chloropurine riboside
6-Chloroguanosine
9H-Purine, 2-amino-6-chloro-9-β-D-ribofuranosyl-
6-Chloro-9-β-D-ribofuranosyl-9H-purin-2-amine
2-Amino-6-chloropurine ribonucleoside
NSC 44586
2-Amino-6-chloro-9-β-D-ribofuranosylpurine
Identifiers:
SMILES:
N=c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(Cl)[nH]1
InChI:
InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
Key Properties
Melting Point
171-172 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.69 g/mol | CAS Common Chemistry |
| 301.057781544 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC(=NC2=C1N=CN2C3OC(CO)C(O)C3O)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TXWHPSZYRUHEGT-UUOKFMHZSA-N | CAS Common Chemistry |
| Melting Point | 171-172 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-6-chloropurine riboside | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.27 Ų | RDKit |
| LogP | -1.4962300000000002 | RDKit |
| Molar Refractivity | 65.75280000000002 | RDKit |
