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Cytidine, Sulfate (Salt)
CAS: 32747-18-5 | C9H15N3O9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32747-18-5
Molecular Formula:
C9H15N3O9S
Molecular Mass:
341.30 g/mol
Names and Synonyms:
Cytidine, Sulfate (Salt)
Cytidine, sulfate (salt)
Identifiers:
SMILES:
N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1.O=S(=O)(O)O
InChI:
InChI=1S/C9H13N3O5.H2O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;1-5(2,3)4/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);(H2,1,2,3,4)/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 | 341.30 g/mol | CAS Common Chemistry |
| 341.29800000000006 g/mol | RDKit | |
| 341.05290005999996 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(CO)C(O)C2O.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3O5.H2O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;1-5(2,3)4/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);(H2,1,2,3,4)/t4-,6-,7-,8-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SYPYJHGPUCBHLU-IAIGYFSYSA-N | CAS Common Chemistry |
| Name | Cytidine, sulfate (salt) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 206.42 Ų | RDKit |
| LogP | -2.9731299999999994 | RDKit |
| Molar Refractivity | 66.93330000000003 | RDKit |
