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Molecule
Enocitabine
CAS: 55726-47-1 · C31H55N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55726-47-1
- Molecular Formula
- C31H55N3O6
- Molecular Mass
- 565.80 g/mol
Identifiers
CAS Registry Number
55726-47-1
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1
InChI Key
SAMRUMKYXPVKPA-VFKOLLTISA-N
InChI
InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1
Names and Synonyms
- Enocitabine Synonym
- Docosanamide, N-(1-β-D-arabinofuranosyl-1,2-dihydro-2-oxo-4-pyrimidinyl)- Synonym
- N-(1-β-D-Arabinofuranosyl-1,2-dihydro-2-oxo-4-pyrimidinyl)docosanamide Synonym
- N4-Behenoyl-1-β-D-arabinofuranosylcytosine Synonym
- Behenoylcytosine arabinoside Synonym
- N4-Behenoylcytosine arabinoside Synonym
- NSC 239336 Synonym
- Sunrabin Synonym
- Enocitabine Synonym
- BH-AC Synonym
- N4-Behenoyl-Ara-C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 565.80 g/mol | CAS Common Chemistry |
| 565.7960000000002 g/mol | RDKit | |
| 565.796 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(C=CN1C2OC(CO)C(O)C2O)NC(=O)CCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SAMRUMKYXPVKPA-VFKOLLTISA-N | CAS Common Chemistry |
| Melting Point | 141-142 °C | CAS Common Chemistry |
| Name | Enocitabine | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 137.40000000000003 Ų | RDKit |
| 137.4 Ų | RDKit | |
| 143.94 Ų | chempirical lib | |
| LogP | 5.449400000000009 | RDKit |
| 5.4494 | RDKit | |
| Molar Refractivity | 155.48519999999982 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8387 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 565.4090864799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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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 = 565.80 g/mol. Edit any field — others recompute live.
