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Cytidine 5′-(Trihydrogen Diphosphate), 2′-Deoxy-, Trisodium Salt, Hydrate
CAS: 151151-32-5 | C9H17N3Na3O11P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
151151-32-5
Molecular Formula:
C9H17N3Na3O11P2
Molecular Mass:
474.16 g/mol
Names and Synonyms:
Cytidine 5′-(Trihydrogen Diphosphate), 2′-Deoxy-, Trisodium Salt, Hydrate
Cytidine 5′-(trihydrogen diphosphate), 2′-deoxy-, trisodium salt, hydrate
Identifiers:
SMILES:
N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(O)n1.O.[Na].[Na].[Na]
InChI:
InChI=1S/C9H15N3O10P2.3Na.H2O/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17;;;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17);;;;1H2/t5-,6+,8+;;;;/m0..../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 | 474.16 g/mol | CAS Common Chemistry |
| 474.1630000000001 g/mol | RDKit | |
| 474.00313946399996 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2.O | CAS Common Chemistry |
| InChI | InChI=1S/C9H15N3O10P2.3Na.H2O/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17;;;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17);;;;1H2/t5-,6+,8+;;;;/m0..../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GPTFYOCECZUHKE-OIXZBRQUSA-N | CAS Common Chemistry |
| Name | Cytidine 5′-(trihydrogen diphosphate), 2′-deoxy-, trisodium salt, hydrate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 236.14999999999998 Ų | RDKit |
| LogP | -3.02423 | RDKit |
| Molar Refractivity | 94.0625 | RDKit |
