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Molecule
2-[[(3Ar,4S,6R,6As)-6-[[5-Amino-6-Chloro-2-(Propylthio)-4-Pyrimidinyl]Amino]Tetrahydro-2,2-Dimethyl-4H-Cyclopenta-1,3-Dioxol-4-Yl]Oxy]Ethanol
CAS: 376608-74-1 · C17H27ClN4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 376608-74-1
- Molecular Formula
- C17H27ClN4O4S
- Molecular Mass
- 418.95 g/mol
Identifiers
CAS Registry Number
376608-74-1
SMILES
CCCSc1nc(Cl)c(N)c(=N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@H]32)[nH]1
InChI Key
LODREYVWDWCAOB-RSLMWUCJSA-N
InChI
InChI=1S/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1
Names and Synonyms
- 2-[[(3Ar,4S,6R,6As)-6-[[5-Amino-6-Chloro-2-(Propylthio)-4-Pyrimidinyl]Amino]Tetrahydro-2,2-Dimethyl-4H-Cyclopenta-1,3-Dioxol-4-Yl]Oxy]Ethanol Synonym
- Ethanol, 2-[[(3aR,4S,6R,6aS)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]- Synonym
- 2-[[(3aR,4S,6R,6aS)-6-[[5-Amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.95 g/mol | CAS Common Chemistry |
| 418.9470000000002 g/mol | RDKit | |
| 418.947 g/mol | RDKit | |
| 419.822 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(NC2CC(OCCO)C3OC(OC32)(C)C)C1N)SCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LODREYVWDWCAOB-RSLMWUCJSA-N | CAS Common Chemistry |
| Name | 2-[[(3aR,4S,6R,6aS)-6-[[5-Amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]ethanol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 114.98000000000002 Ų | RDKit |
| 114.98 Ų | RDKit | |
| 110.69 Ų | chempirical lib | |
| LogP | 1.718 | RDKit |
| Molar Refractivity | 103.64390000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7647 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 418.144154024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 418.95 g/mol. Edit any field — others recompute live.
