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Molecule
D-Ribose, 5-(Dihydrogen Phosphate), Barium Salt (1:1)
CAS: 15673-79-7 · C5H11BaO8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15673-79-7
- Molecular Formula
- C5H11BaO8P
- Molecular Mass
- 367.44 g/mol
Identifiers
CAS Registry Number
15673-79-7
SMILES
O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Ba]
InChI Key
SHTTVGFQKZHPCD-VEGRVEBRSA-N
InChI
InChI=1S/C5H11O8P.Ba/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;/h1,3-5,7-9H,2H2,(H2,10,11,12);/t3-,4+,5-;/m0./s1
Names and Synonyms
- D-Ribose, 5-(Dihydrogen Phosphate), Barium Salt (1:1) Synonym
- D-Ribose, 5-(dihydrogen phosphate), barium salt (1:1) Synonym
- Ribose, 5-(dihydrogen phosphate), barium salt (1:1), D- Synonym
- Barium ribose 5′-phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.44 g/mol | CAS Common Chemistry |
| 367.924401142 g/mol | RDKit | |
| 367.437 g/mol | RDKit | |
| 369.452 g/mol | chempirical lib | |
| Canonical SMILES | [Ba].O=CC(O)C(O)C(O)COP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H11O8P.Ba/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;/h1,3-5,7-9H,2H2,(H2,10,11,12);/t3-,4+,5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHTTVGFQKZHPCD-VEGRVEBRSA-N | CAS Common Chemistry |
| Name | D-Ribose, 5-(dihydrogen phosphate), barium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 144.52 Ų | RDKit |
| 158.11 Ų | chempirical lib | |
| LogP | -3.0035000000000007 | RDKit |
| -3.0035 | RDKit | |
| Molar Refractivity | 47.83450000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 367.43699999999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 367.44 g/mol. Edit any field — others recompute live.
