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Triciribine
CAS: 35943-35-2 | C13H16N6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35943-35-2
Molecular Formula:
C13H16N6O4
Molecular Mass:
320.31 g/mol
Names and Synonyms:
Triciribine
1,4,5,6,8-Pentaazaacenaphthylen-3-amine, 1,5-dihydro-5-methyl-1-β-D-ribofuranosyl-
1,5-Dihydro-5-methyl-1-β-D-ribofuranosyl-1,4,5,6,8-pentaazaacenaphthylen-3-amine
6-Amino-4-methyl-8-(β-D-ribofuranosyl)-4H,8H-pyrrolo[4,3,2-de]pyrimido[4,5-c]pyridazine
NSC 154020
Triciribine
TCN
API 2
AKT Inhibitor V
Triciribidine
Identifiers:
SMILES:
CN1NC(=N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
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
Key Properties
Melting Point
205 °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 | 320.31 g/mol | CAS Common Chemistry |
| 320.309 g/mol | RDKit | |
| 320.123302992 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 139.75 Ų | RDKit |
| LogP | -1.6774299999999989 | RDKit |
| Molar Refractivity | 78.90480000000001 | RDKit |
