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Molecule
2′-Cytidylic Acid
CAS: 85-94-9 · C9H14N3O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-94-9
- Molecular Formula
- C9H14N3O8P
- Molecular Mass
- 323.20 g/mol
Identifiers
CAS Registry Number
85-94-9
SMILES
N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(O)n1
InChI Key
YQUAKORMLHPSLZ-XVFCMESISA-N
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
Names and Synonyms
- 2′-Cytidylic Acid Systematic Name
- 2′-Cytidylic acid Synonym
- 2′-CMP Synonym
- Cytidine 2′-phosphate Synonym
- Cytidine 2′-monophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.20 g/mol | CAS Common Chemistry |
| 323.19800000000004 g/mol | RDKit | |
| 323.198 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 |
| 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 | -2.2033300000000002 | RDKit |
| -2.2033 | RDKit | |
| Molar Refractivity | 63.66620000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 323.051851038 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 323.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N3O8P.
