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Molecule
Tubercidin
CAS: 69-33-0 · C11H14N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69-33-0
- Molecular Formula
- C11H14N4O4
- Molecular Mass
- 266.26 g/mol
Identifiers
CAS Registry Number
69-33-0
SMILES
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
HDZZVAMISRMYHH-KCGFPETGSA-N
InChI
InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
Names and Synonyms
- Tubercidin Common Name
- 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-β-D-ribofuranosyl- Synonym
- Tubercidin Synonym
- 7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-β-D-ribofuranosyl- Synonym
- 7-β-D-Ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine Synonym
- Adenosine, 7-deaza- Synonym
- 7-Deazaadenosine Synonym
- Sparsomycin A Synonym
- Tubercidine Synonym
- U 10071 Synonym
- 6-Amino-9-D-ribofuranosyl-7-desazapurine Synonym
- NSC 56408 Synonym
- 4-Amino-7-(β-D-ribofuranosyl)pyrrolo[2,3-d]pyrimidine Synonym
- Antibiotic XK 101-1 Synonym
- N7-Deazaadenosine Synonym
- Sparsamycin A Synonym
- NQZ-003 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.26 g/mol | CAS Common Chemistry |
| 266.25699999999995 g/mol | RDKit | |
| 266.257 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=CC=3C(=NC=NC32)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HDZZVAMISRMYHH-KCGFPETGSA-N | CAS Common Chemistry |
| Melting Point | 247-248 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | Tubercidin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 126.65 Ų | RDKit |
| 123.67 Ų | chempirical lib | |
| LogP | -1.3750000000000007 | RDKit |
| -1.375 | RDKit | |
| Molar Refractivity | 64.94980000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 266.101504928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 266.26 g/mol. Edit any field — others recompute live.
