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Molecule
Triciribine
CAS: 35943-35-2 · C13H16N6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35943-35-2
- Molecular Formula
- C13H16N6O4
- Molecular Mass
- 320.31 g/mol
Identifiers
CAS Registry Number
35943-35-2
SMILES
CN1NC(=N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
InChI Key
HOGVTUZUJGHKPL-HTVVRFAVSA-N
InChI
InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1
Names and Synonyms
- Triciribine Common Name
- 1,4,5,6,8-Pentaazaacenaphthylen-3-amine, 1,5-dihydro-5-methyl-1-β-D-ribofuranosyl- Synonym
- 1,5-Dihydro-5-methyl-1-β-D-ribofuranosyl-1,4,5,6,8-pentaazaacenaphthylen-3-amine Synonym
- 6-Amino-4-methyl-8-(β-D-ribofuranosyl)-4H,8H-pyrrolo[4,3,2-de]pyrimido[4,5-c]pyridazine Synonym
- NSC 154020 Synonym
- Triciribine Synonym
- TCN Synonym
- API 2 Synonym
- AKT Inhibitor V Synonym
- Triciribidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.31 g/mol | CAS Common Chemistry |
| 320.309 g/mol | RDKit | |
| 321.317 g/mol | chempirical lib | |
| Canonical SMILES | OCC1OC(N2C=C3C(=NN(C=4N=CN=C2C43)C)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HOGVTUZUJGHKPL-HTVVRFAVSA-N | CAS Common Chemistry |
| Melting Point | 205 °C (decomp) | CAS Common Chemistry |
| Name | Triciribine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 139.75 Ų | RDKit |
| 133.68 Ų | chempirical lib | |
| LogP | -1.6774299999999989 | RDKit |
| -1.6774 | RDKit | |
| Molar Refractivity | 78.90480000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| Exact Mass | 320.123302992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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 = 320.31 g/mol. Edit any field — others recompute live.
