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Molecule
1,3-Oxathiolane-2-Carboxylic Acid, 5-(4-Amino-2-Oxo-1(2H)-Pyrimidinyl)-, 5-Methyl-2-(1-Methylethyl)Cyclohexyl Ester, [1R-[1Α(2S*,5R*),2Β,5Β]]-
CAS: 147126-73-6 · C18H27N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147126-73-6
- Molecular Formula
- C18H27N3O4S
- Molecular Mass
- 381.50 g/mol
Identifiers
CAS Registry Number
147126-73-6
SMILES
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)[C@H]1O[C@@H](n2ccc(=N)nc2O)CS1
InChI Key
QMYKWNYBSBURDT-SCYMPEOESA-N
InChI
InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23)/t11-,12-,13+,15+,17-/m0/s1
Names and Synonyms
- 1,3-Oxathiolane-2-Carboxylic Acid, 5-(4-Amino-2-Oxo-1(2H)-Pyrimidinyl)-, 5-Methyl-2-(1-Methylethyl)Cyclohexyl Ester, [1R-[1Α(2S*,5R*),2Β,5Β]]- Systematic Name
- 1,3-Oxathiolane-2-carboxylic acid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(2S*,5R*),2β,5β]]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.50 g/mol | CAS Common Chemistry |
| 381.4980000000001 g/mol | RDKit | |
| 381.498 g/mol | RDKit | |
| 381.491 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(SC2)C(=O)OC3CC(C)CCC3C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23)/t11-,12-,13+,15+,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QMYKWNYBSBURDT-SCYMPEOESA-N | CAS Common Chemistry |
| Name | 1,3-Oxathiolane-2-carboxylic acid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(2S*,5R*),2β,5β]]- | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.43 Ų | RDKit |
| LogP | 2.6602700000000006 | RDKit |
| 2.6603 | RDKit | |
| Molar Refractivity | 97.33750000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7222 | RDKit |
| 0.72 | chempirical lib | |
| Exact Mass | 381.1722273440001 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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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.
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MW = 381.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H27N3O4S.
