Back to Search
Molecule
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
Identifiers
CAS Registry Number
6757-06-8
SMILES
N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1.[Na].[Na]
InChI Key
PNPLHKHBANFGMS-WFIJOQBCSA-N
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
Names and Synonyms
- Disodium 5′-Cytidylate Synonym
- 5′-Cytidylic acid, sodium salt (1:2) Synonym
- 5′-Cytidylic acid, disodium salt Synonym
- Disodium 5′-CMP Synonym
- Disodium 5′-cytidylate Synonym
- CMP disodium salt Synonym
- Disodium cytidine 5′-phosphate Synonym
- Cytidine monophosphate disodium salt Synonym
- Cytidine 5′-monophosphate sodium Synonym
- Sodium 5′-cytidylate Synonym
- Disodium cytidine 5′-monophosphate Synonym
- 5′-CMP disodium salt Synonym
- Cytidine 5′-monophosphate disodium salt Synonym
- Disodium CMP Synonym
- NSC 20259 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.18 g/mol | CAS Common Chemistry |
| 369.17800000000005 g/mol | RDKit | |
| 369.178 g/mol | RDKit | |
| 371.194 g/mol | chempirical lib | |
| 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 |
| 8 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 178.35000000000002 Ų | RDKit |
| 178.35 Ų | RDKit | |
| 186.63 Ų | chempirical lib | |
| LogP | -2.96493 | RDKit |
| -2.9649 | RDKit | |
| Molar Refractivity | 75.17419999999998 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 369.03138959800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 369.18 g/mol. Edit any field — others recompute live.
