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Molecule
Sodium Adenosine 5′-(Trihydrogen Diphosphate) 2′-(Dihydrogen Phosphate) P′→5′-Ester With 1,4-Dihydro-1-Β-D-Ribofuranosyl-3-Pyridinecarboxamide (4:1)
CAS: 2646-71-1 · C21H30N7Na4O17P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2646-71-1
- Molecular Formula
- C21H30N7Na4O17P3
- Molecular Mass
- 837.39 g/mol
Identifiers
CAS Registry Number
2646-71-1
SMILES
N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.[Na].[Na].[Na].[Na]
InChI Key
CVDZNZFKOZAKIA-ITGWJZMWSA-N
InChI
InChI=1S/C21H30N7O17P3.4Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;;;;/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);;;;/t10-,11-,13-,14-,15-,16-,20-,21-;;;;/m1..../s1
Names and Synonyms
- Sodium Adenosine 5′-(Trihydrogen Diphosphate) 2′-(Dihydrogen Phosphate) P′→5′-Ester With 1,4-Dihydro-1-Β-D-Ribofuranosyl-3-Pyridinecarboxamide (4:1) Synonym
- Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide, sodium salt (1:4) Synonym
- Adenosine, 2′-(dihydrogen phosphate) 5′-(trihydrogen pyrophosphate), 5′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosylnicotinamide, tetrasodium salt Synonym
- Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide, tetrasodium salt Synonym
- Sodium adenosine 5′-(trihydrogen diphosphate) 2′-(dihydrogen phosphate) P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide (4:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 837.39 g/mol | CAS Common Chemistry |
| 837.3850000000007 g/mol | RDKit | |
| 837.385 g/mol | RDKit | |
| 842.425 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(N)C1=CN(C=CC1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(OP(=O)(O)O)C3O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C21H30N7O17P3.4Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;;;;/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);;;;/t10-,11-,13-,14-,15-,16-,20-,21-;;;;/m1..../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CVDZNZFKOZAKIA-ITGWJZMWSA-N | CAS Common Chemistry |
| Name | Sodium adenosine 5′-(trihydrogen diphosphate) 2′-(dihydrogen phosphate) P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide (4:1) | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| 18 | RDKit | |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 365.1400000000001 Ų | RDKit |
| 365.14 Ų | RDKit | |
| 399.31 Ų | chempirical lib | |
| LogP | -3.0426299999999964 | RDKit |
| -3.0426 | RDKit | |
| Molar Refractivity | 176.93399999999988 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 837.0501795100004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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.
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MW = 837.39 g/mol. Edit any field — others recompute live.
