Back to Search
1H-Purin-6-Amine, Phosphate (1:?)
CAS: 52175-10-7 | C5H8N5O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52175-10-7
Molecular Formula:
C5H8N5O4P
Molecular Mass:
233.12 g/mol
Names and Synonyms:
1H-Purin-6-Amine, Phosphate (1:?)
1H-Purin-6-amine, phosphate (1:?)
1H-Purin-6-amine, phosphate
Adenine phosphate
Identifiers:
SMILES:
Nc1nc[nH]c2ncnc1-2.O=P(O)(O)O
InChI:
InChI=1S/C5H5N5.H3O4P/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H3,1,2,3,4)
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 | 233.12 g/mol | CAS Common Chemistry |
| 233.124 g/mol | RDKit | |
| 233.031390366 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.N1=CN=C(N)C=2NC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5.H3O4P/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=CCHNOBQMQBSRHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Purin-6-amine, phosphate (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 158.24 Ų | RDKit |
| LogP | -1.0419000000000003 | RDKit |
| Molar Refractivity | 49.475 | RDKit |
