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Molecule
Phosphonic Acid, [[(1R)-2-(6-Amino-9H-Purin-9-Yl)-1-Methylethoxy]Methyl]-, Monophenyl Ester
CAS: 379270-35-6 · C15H18N5O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 379270-35-6
- Molecular Formula
- C15H18N5O4P
- Molecular Mass
- 363.31 g/mol
Identifiers
CAS Registry Number
379270-35-6
SMILES
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)Oc1ccccc1
InChI Key
ITAMCOCNZJPJDF-LLVKDONJSA-N
InChI
InChI=1S/C15H18N5O4P/c1-11(7-20-9-19-13-14(16)17-8-18-15(13)20)23-10-25(21,22)24-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,21,22)(H2,16,17,18)/t11-/m1/s1
Names and Synonyms
- Phosphonic Acid, [[(1R)-2-(6-Amino-9H-Purin-9-Yl)-1-Methylethoxy]Methyl]-, Monophenyl Ester Synonym
- Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monophenyl ester Synonym
- Phenyl hydrogen [(R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy]methylphosphonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.31 g/mol | CAS Common Chemistry |
| 363.314 g/mol | RDKit | |
| 364.322 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(OC=1C=CC=CC1)COC(C)CN2C=NC=3C(=NC=NC32)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N5O4P/c1-11(7-20-9-19-13-14(16)17-8-18-15(13)20)23-10-25(21,22)24-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,21,22)(H2,16,17,18)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ITAMCOCNZJPJDF-LLVKDONJSA-N | CAS Common Chemistry |
| Name | Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.38000000000002 Ų | RDKit |
| 125.38 Ų | RDKit | |
| LogP | 2.0355 | RDKit |
| Molar Refractivity | 92.04470000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| Exact Mass | 363.109640686 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 363.31 g/mol. Edit any field — others recompute live.
