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Molecule
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
Identifiers
CAS Registry Number
52175-10-7
SMILES
Nc1nc[nH]c2ncnc1-2.O=P(O)(O)O
InChI Key
CCHNOBQMQBSRHQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 1H-Purin-6-Amine, Phosphate (1:?) Systematic Name
- 1H-Purin-6-amine, phosphate (1:?) Synonym
- 1H-Purin-6-amine, phosphate Synonym
- Adenine phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.12 g/mol | CAS Common Chemistry |
| 233.124 g/mol | RDKit | |
| 234.132 g/mol | chempirical lib | |
| 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 |
| 166.45 Ų | chempirical lib | |
| LogP | -1.0419000000000003 | RDKit |
| -1.0419 | RDKit | |
| Molar Refractivity | 49.475 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.031390366 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 233.12 g/mol. Edit any field — others recompute live.
