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Disodium 5′-Cytidylate
CAS: 6757-06-8 | C9H14N3Na2O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6757-06-8
Molecular Formula:
C9H14N3Na2O8P
Molecular Mass:
369.18 g/mol
Names and Synonyms:
Disodium 5′-Cytidylate
5′-Cytidylic acid, sodium salt (1:2)
5′-Cytidylic acid, disodium salt
Disodium 5′-CMP
Disodium 5′-cytidylate
CMP disodium salt
Disodium cytidine 5′-phosphate
Cytidine monophosphate disodium salt
Cytidine 5′-monophosphate sodium
Sodium 5′-cytidylate
Disodium cytidine 5′-monophosphate
5′-CMP disodium salt
Cytidine 5′-monophosphate disodium salt
Disodium CMP
NSC 20259
Identifiers:
SMILES:
N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1.[Na].[Na]
InChI:
InChI=1S/C9H14N3O8P.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);;/t4-,6-,7-,8-;;/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 | 369.18 g/mol | CAS Common Chemistry |
| 369.17800000000005 g/mol | RDKit | |
| 369.03138959800003 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1N=C(N)C=CN1C2OC(COP(=O)(O)O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N3O8P.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);;/t4-,6-,7-,8-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNPLHKHBANFGMS-WFIJOQBCSA-N | CAS Common Chemistry |
| Name | Disodium 5′-cytidylate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 178.35000000000002 Ų | RDKit |
| LogP | -2.96493 | RDKit |
| Molar Refractivity | 75.17419999999998 | RDKit |
