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Molecule
5-Iodotubercidin
CAS: 24386-93-4 · C11H13IN4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24386-93-4
- Molecular Formula
- C11H13IN4O4
- Molecular Mass
- 392.15 g/mol
Identifiers
CAS Registry Number
24386-93-4
SMILES
Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
WHSIXKUPQCKWBY-IOSLPCCCSA-N
InChI
InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
Names and Synonyms
- 5-Iodotubercidin Synonym
- 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-iodo-7-β-D-ribofuranosyl- Synonym
- 7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-5-iodo-7-β-D-ribofuranosyl- Synonym
- 5-Iodo-7-β-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine Synonym
- 4-Amino-5-iodo-7-β-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine Synonym
- NSC 113939 Synonym
- 4-Amino-5-iodo-7-β-D-ribofuranosylpyrrolo[2,3-d]pyrimidine Synonym
- 5-Iodotubercidin Synonym
- 7-Iodotubercidin Synonym
- 7-Iodo-7-deazaadenosine Synonym
- NQZ-020 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.15 g/mol | CAS Common Chemistry |
| 392.1530000000001 g/mol | RDKit | |
| 392.153 g/mol | RDKit | |
| Canonical SMILES | IC1=CN(C=2N=CN=C(N)C12)C3OC(CO)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHSIXKUPQCKWBY-IOSLPCCCSA-N | CAS Common Chemistry |
| Melting Point | 215 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 5-Iodotubercidin | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | -0.7703999999999998 | RDKit |
| -0.7704 | RDKit | |
| Molar Refractivity | 77.66680000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 391.9981528959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 392.15 g/mol. Edit any field — others recompute live.
