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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
Names and Synonyms:
Phosphonic Acid, [[(1R)-2-(6-Amino-9H-Purin-9-Yl)-1-Methylethoxy]Methyl]-, Monophenyl Ester
Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monophenyl ester
Phenyl hydrogen [(R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy]methylphosphonate
Identifiers:
SMILES:
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)Oc1ccccc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 363.31 g/mol | CAS Common Chemistry |
| 363.314 g/mol | RDKit | |
| 363.109640686 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 | |
| 9 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 3 | chempirical lib | |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| 2 | chempirical lib | |
| Topological Polar Surface Area | 125.38000000000002 Ų | RDKit |
| 125.38 Ų | RDKit | |
| 144.45 Ų | chempirical lib | |
| LogP | 2.0355 | RDKit |
| 0.68 | chempirical lib | |
| Molar Refractivity | 92.04470000000002 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.33 | chempirical lib |
