Back to Search
Phosphonic Acid, P-[[(1R)-2-(6-Amino-9H-Purin-9-Yl)-1-Methylethoxy]Methyl]-, Hydrate (1:1)
CAS: 206184-49-8 | C9H16N5O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
206184-49-8
Molecular Formula:
C9H16N5O5P
Molecular Mass:
305.23 g/mol
Names and Synonyms:
Phosphonic Acid, P-[[(1R)-2-(6-Amino-9H-Purin-9-Yl)-1-Methylethoxy]Methyl]-, Hydrate (1:1)
Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)
Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monohydrate, (R)-
Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monohydrate
Identifiers:
SMILES:
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O
InChI:
InChI=1S/C9H14N5O4P.H2O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H2/t6-;/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 | 305.23 g/mol | CAS Common Chemistry |
| 305.231 g/mol | RDKit | |
| 305.08890524199995 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)COC(C)CN1C=NC=2C(=NC=NC21)N.O | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N5O4P.H2O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H2/t6-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PINIEAOMWQJGBW-FYZOBXCZSA-N | CAS Common Chemistry |
| Name | Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.88000000000002 Ų | RDKit |
| LogP | -0.8759000000000003 | RDKit |
| Molar Refractivity | 70.8073 | RDKit |
