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Molecule
Sapacitabine
CAS: 151823-14-2 · C26H42N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 151823-14-2
- Molecular Formula
- C26H42N4O5
- Molecular Mass
- 490.65 g/mol
Identifiers
CAS Registry Number
151823-14-2
SMILES
CCCCCCCCCCCCCCCC(=O)N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(O)n1
InChI Key
LBGFKUUHOPIEMA-PEARBKPGSA-N
InChI
InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1
Names and Synonyms
- Sapacitabine Synonym
- Hexadecanamide, N-[1-(2-cyano-2-deoxy-β-D-arabinofuranosyl)-1,2-dihydro-2-oxo-4-pyrimidinyl]- Synonym
- N-[1-(2-Cyano-2-deoxy-β-D-arabinofuranosyl)-1,2-dihydro-2-oxo-4-pyrimidinyl]hexadecanamide Synonym
- CS 682 Synonym
- Sapacitabine Synonym
- CYC 682 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 490.65 g/mol | CAS Common Chemistry |
| 490.6450000000001 g/mol | RDKit | |
| 490.645 g/mol | RDKit | |
| Canonical SMILES | N#CC1C(OC(CO)C1O)N2C=CC(=NC2=O)NC(=O)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LBGFKUUHOPIEMA-PEARBKPGSA-N | CAS Common Chemistry |
| Name | Sapacitabine | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 140.95999999999998 Ų | RDKit |
| 140.96 Ų | RDKit | |
| 135.71 Ų | chempirical lib | |
| LogP | 3.8876800000000036 | RDKit |
| 3.8877 | RDKit | |
| Molar Refractivity | 130.8794000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 490.31552044399996 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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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 = 490.65 g/mol. Edit any field — others recompute live.
