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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
Loading 3D structure...
Basic Information
CAS Registry Number:
376608-74-1
Molecular Formula:
C17H27ClN4O4S
Molecular Mass:
418.95 g/mol
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
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]-
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
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.95 g/mol | CAS Common Chemistry |
| 418.9470000000002 g/mol | RDKit | |
| 418.144154024 g/mol | RDKit | |
| 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 |
| LogP | 1.718 | RDKit |
| Molar Refractivity | 103.64390000000003 | RDKit |
