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2′-Cytidylic Acid
CAS: 85-94-9 | C9H14N3O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-94-9
Molecular Formula:
C9H14N3O8P
Molecular Mass:
323.20 g/mol
Names and Synonyms:
2′-Cytidylic Acid
2′-Cytidylic acid
2′-CMP
Cytidine 2′-phosphate
Cytidine 2′-monophosphate
Identifiers:
SMILES:
N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(O)n1
InChI:
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Key Properties
Melting Point
240-242 °C (decomp)
CAS Common Chemistry
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 | 323.20 g/mol | CAS Common Chemistry |
| 323.19800000000004 g/mol | RDKit | |
| 323.051851038 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(CO)C(O)C2OP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/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=YQUAKORMLHPSLZ-XVFCMESISA-N | CAS Common Chemistry |
| Melting Point | 240-242 °C (decomp) | CAS Common Chemistry |
| Name | 2′-Cytidylic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | -2.2033300000000002 | RDKit |
| Molar Refractivity | 63.66620000000003 | RDKit |
