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Molecule
Cytidine 5′-(Tetrahydrogen Triphosphate), 2′-Deoxy-, Sodium Salt (1:2)
CAS: 102783-51-7 · C9H16N3Na2O13P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102783-51-7
- Molecular Formula
- C9H16N3Na2O13P3
- Molecular Mass
- 513.14 g/mol
Identifiers
CAS Registry Number
102783-51-7
SMILES
N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1.[Na].[Na]
InChI Key
QGRIWAGEUGZHQH-CDNBRZBRSA-N
InChI
InChI=1S/C9H16N3O13P3.2Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17);;/t5-,6+,8+;;/m0../s1
Names and Synonyms
- Cytidine 5′-(Tetrahydrogen Triphosphate), 2′-Deoxy-, Sodium Salt (1:2) Systematic Name
- Cytidine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, sodium salt (1:2) Synonym
- Cytidine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=QGRIWAGEUGZHQH-CDNBRZBRSA-N | CAS Common Chemistry |
| Molecular Mass | 513.14 g/mol | CAS Common Chemistry |
| 513.1370000000001 g/mol | RDKit | |
| 513.137 g/mol | RDKit | |
| 515.153 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16N3O13P3.2Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17);;/t5-,6+,8+;;/m0../s1 | CAS Common Chemistry |
| Name | Cytidine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 251.17999999999995 Ų | RDKit |
| 251.18 Ų | RDKit | |
| LogP | -1.7017300000000004 | RDKit |
| -1.7017 | RDKit | |
| Molar Refractivity | 95.60500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 512.9691360219999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 513.14 g/mol. Edit any field — others recompute live.
