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Molecule
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
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Basic Information
- CAS Registry Number
- 206184-49-8
- Molecular Formula
- C9H16N5O5P
- Molecular Mass
- 305.23 g/mol
Identifiers
CAS Registry Number
206184-49-8
SMILES
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O
InChI Key
PINIEAOMWQJGBW-FYZOBXCZSA-N
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
Names and Synonyms
- Phosphonic Acid, P-[[(1R)-2-(6-Amino-9H-Purin-9-Yl)-1-Methylethoxy]Methyl]-, Hydrate (1:1) Synonym
- Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1) Synonym
- Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monohydrate, (R)- Synonym
- Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.23 g/mol | CAS Common Chemistry |
| 305.231 g/mol | RDKit | |
| 306.239 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.88000000000002 Ų | RDKit |
| 167.88 Ų | RDKit | |
| 164.68 Ų | chempirical lib | |
| LogP | -0.8759000000000003 | RDKit |
| -0.8759 | RDKit | |
| Molar Refractivity | 70.8073 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 305.08890524199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 305.23 g/mol. Edit any field — others recompute live.
