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Molecule
Vicine
CAS: 152-93-2 · C10H16N4O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 152-93-2
- Molecular Formula
- C10H16N4O7
- Molecular Mass
- 304.26 g/mol
Identifiers
CAS Registry Number
152-93-2
SMILES
N=c1nc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1
InChI Key
KGNGTSCIQCLKEH-SYCVNHKBSA-N
InChI
InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1
Names and Synonyms
- Vicine Synonym
- 4(1H)-Pyrimidinone, 2,6-diamino-5-(β-D-glucopyranosyloxy)- Synonym
- Vicine Synonym
- 2,6-Diamino-5-(β-D-glucopyranosyloxy)-4(1H)-pyrimidinone Synonym
- Divicine β-D-glucopyranoside Synonym
- Vicioside Synonym
- NSC 95092 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.26 g/mol | CAS Common Chemistry |
| 304.259 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vicine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)NC(N)=C1OC2OC(CO)C(O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KGNGTSCIQCLKEH-SYCVNHKBSA-N | CAS Common Chemistry |
| Melting Point | 240.5 °C (decomp) | CAS Common Chemistry |
| Name | Vicine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 198.16 Ų | RDKit |
| 181.99 Ų | chempirical lib | |
| LogP | -3.6443299999999983 | RDKit |
| -3.6443 | RDKit | |
| Molar Refractivity | 64.91480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 304.1018988520001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 304.26 g/mol. Edit any field — others recompute live.
