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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Valine 2-[(2-Amino-1,6-Dihydro-6-Oxo-9H-Purin-9-Yl)Methoxy]Ethyl Ester
CAS: 124832-31-1 · C21H26N6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124832-31-1
- Molecular Formula
- C21H26N6O6
- Molecular Mass
- 458.48 g/mol
Identifiers
CAS Registry Number
124832-31-1
SMILES
CC(C)[C@H](N=C(O)OCc1ccccc1)C(=O)OCCOCn1cnc2c(O)nc(=N)[nH]c21
InChI Key
ZQSUAJRZJTUOEA-HNNXBMFYSA-N
InChI
InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Valine 2-[(2-Amino-1,6-Dihydro-6-Oxo-9H-Purin-9-Yl)Methoxy]Ethyl Ester Systematic Name
- L-Valine, N-[(phenylmethoxy)carbonyl]-, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester Synonym
- (S)-2-((2-Imino-6-oxo-2,3-dihydro-1H-purin-9(6H)-yl)methoxy)ethyl 2-(((benzyloxy)carbonyl)amino)-3-methylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.48 g/mol | CAS Common Chemistry |
| 458.4750000000002 g/mol | RDKit | |
| 458.475 g/mol | RDKit | |
| 459.483 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2COCCOC(=O)C(NC(=O)OCC=3C=CC=CC3)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQSUAJRZJTUOEA-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 167.93 Ų | RDKit |
| 158.3 Ų | chempirical lib | |
| LogP | 1.6171699999999998 | RDKit |
| 1.6172 | RDKit | |
| Molar Refractivity | 116.23000000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| Exact Mass | 458.19138255200005 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 = 458.48 g/mol. Edit any field — others recompute live.
