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Molecule
6-Chloro-9-Ribofuranosyl-9H-Purine
CAS: 2004-06-0 · C10H11ClN4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2004-06-0
- Molecular Formula
- C10H11ClN4O4
- Molecular Mass
- 286.68 g/mol
Identifiers
CAS Registry Number
2004-06-0
SMILES
OC[C@@H]1OC(n2cnc3c(Cl)ncnc32)[C@@H](O)[C@H]1O
InChI Key
XHRJGHCQQPETRH-HRBNIKIZNA-N
InChI
InChI=1/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10?/s2
Names and Synonyms
- 6-Chloro-9-Ribofuranosyl-9H-Purine Systematic Name
- 9H-Purine, 6-chloro-9-ribofuranosyl- Synonym
- 6-Chloro-9-ribofuranosyl-9H-purine Synonym
- 6-Chloropurine ribonucleoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.68 g/mol | CAS Common Chemistry |
| 286.675 g/mol | RDKit | |
| 287.68 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10?/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=XHRJGHCQQPETRH-HRBNIKIZNA-N | CAS Common Chemistry |
| Name | 6-Chloro-9-ribofuranosyl-9H-purine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 113.52000000000001 Ų | RDKit |
| 113.52 Ų | RDKit | |
| 119.0 Ų | chempirical lib | |
| LogP | -0.9088000000000003 | RDKit |
| -0.9088 | RDKit | |
| Molar Refractivity | 63.34240000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 286.046882512 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 = 286.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClN4O4.
