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Molecule
(1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl (2R,5S)-5-(4-Amino-2-Oxo-1(2H)-Pyrimidinyl)-1,3-Oxathiolane-2-Carboxylate
CAS: 147027-10-9 · C18H27N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 147027-10-9
- Molecular Formula
- C18H27N3O4S
- Molecular Mass
- 381.50 g/mol
Identifiers
CAS Registry Number
147027-10-9
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-JINKPPJBSA-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-/m1/s1
Names and Synonyms
- (1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl (2R,5S)-5-(4-Amino-2-Oxo-1(2H)-Pyrimidinyl)-1,3-Oxathiolane-2-Carboxylate Systematic Name
- 1,3-Oxathiolane-2-carboxylic acid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2R,5S)- Synonym
- 1,3-Oxathiolane-2-carboxylic acid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(2R*,5S*),2β,5α]]- Synonym
- (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5S)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate Synonym
- (2R,5S)-5-(4-Amino-2-oxo-1,2-dihydro-1-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl ester 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QMYKWNYBSBURDT-JINKPPJBSA-N | CAS Common Chemistry |
| Name | (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5S)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate | 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...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 381.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H27N3O4S.
