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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
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)
Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide, sodium salt (1:4)
Adenosine, 2′-(dihydrogen phosphate) 5′-(trihydrogen pyrophosphate), 5′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosylnicotinamide, tetrasodium salt
Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide, tetrasodium salt
Sodium adenosine 5′-(trihydrogen diphosphate) 2′-(dihydrogen phosphate) P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide (4:1)
Identifiers:
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:
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
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 | 837.39 g/mol | CAS Common Chemistry |
| 837.3850000000007 g/mol | RDKit | |
| 837.0501795100004 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 365.1400000000001 Ų | RDKit |
| LogP | -3.0426299999999964 | RDKit |
| Molar Refractivity | 176.93399999999988 | RDKit |
