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Molecule
Tri-O-Acetylguanosine
CAS: 6979-94-8 · C16H19N5O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6979-94-8
- Molecular Formula
- C16H19N5O8
- Molecular Mass
- 409.36 g/mol
Identifiers
CAS Registry Number
6979-94-8
SMILES
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(=N)[nH]c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
ULXDFYDZZFYGIY-SDBHATRESA-N
InChI
InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12-,15-/m1/s1
Names and Synonyms
- Tri-O-Acetylguanosine Common Name
- Guanosine, 2′,3′,5′-triacetate Synonym
- Triacetylguanosine Synonym
- Guanosine triacetate Synonym
- 2′,3′,5′-Tri-O-acetylguanosine Synonym
- Tri-O-acetylguanosine Synonym
- NSC 66387 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.36 g/mol | CAS Common Chemistry |
| 409.35500000000025 g/mol | RDKit | |
| 409.355 g/mol | RDKit | |
| 410.363 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2C3OC(COC(=O)C)C(OC(=O)C)C3OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ULXDFYDZZFYGIY-SDBHATRESA-N | CAS Common Chemistry |
| Melting Point | 226 °C | CAS Common Chemistry |
| Name | Tri-O-acetylguanosine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 178.70999999999995 Ų | RDKit |
| 178.71 Ų | RDKit | |
| 169.08 Ų | chempirical lib | |
| LogP | -0.7316299999999991 | RDKit |
| -0.7316 | RDKit | |
| Molar Refractivity | 91.04920000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 409.1233625679999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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.
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MW = 409.36 g/mol. Edit any field — others recompute live.
