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Molecule
Thio-Nad
CAS: 4090-29-3 · C21H27N7O13P2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4090-29-3
- Molecular Formula
- C21H27N7O13P2S
- Molecular Mass
- 679.50 g/mol
Identifiers
CAS Registry Number
4090-29-3
SMILES
N=C([S-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChI Key
UQYPZLRUJKCREN-NNYOXOHSSA-N
InChI
InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Names and Synonyms
- Thio-Nad Common Name
- Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner salt Synonym
- Pyridinium, 1-β-D-ribofuranosyl-3-(thiocarbamoyl)-, hydroxide, 5′→5′-ester with adenosine 5′-(trihydrogen pyrophosphate), inner salt Synonym
- Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt Synonym
- 1-β-D-Ribofuranosyl-3-(thiocarbamoyl)pyridinium hydroxide, 5′-ester with adenosine 5′-pyrophosphate, inner salt Synonym
- 1-β-D-Ribofuranosyl-3-thiocarbamoylpyridinium hydroxide, ester with adenosine 5′-diphosphate, inner salt Synonym
- Thio-NAD Synonym
- Thionicotinamide-adenine dinucleotide Synonym
- Thionicotinamide-DPN Synonym
- Thionicotinamide-NAD Synonym
- 3-Thionicotinamide adenine dinucleotide Synonym
- Diphosphopyridine nucleotide, 3-pyridinecarbothioamide analog Synonym
- 3-Thiocarbamoylpyridine adenine dinucleotide Synonym
- (3-Thionicotinamide)AD Synonym
- Thio-NAD+ Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 679.50 g/mol | CAS Common Chemistry |
| 679.4980000000004 g/mol | RDKit | |
| 679.498 g/mol | RDKit | |
| 680.499 g/mol | chempirical lib | |
| Canonical SMILES | O=P([O-])(OCC1OC([N+]=2C=CC=C(C2)C(=S)N)C(O)C1O)OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UQYPZLRUJKCREN-NNYOXOHSSA-N | CAS Common Chemistry |
| Name | Thio-NAD | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| 17 | RDKit | |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 299.02 Ų | RDKit |
| 327.95 Ų | chempirical lib | |
| LogP | -2.2425299999999977 | RDKit |
| -2.2425 | RDKit | |
| Molar Refractivity | 145.05289999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4762 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 679.0862781840001 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 |
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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.
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MW = 679.50 g/mol. Edit any field — others recompute live.
