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Molecule
Disodium Ump
CAS: 3387-36-8 · C9H13N2Na2O9P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3387-36-8
- Molecular Formula
- C9H13N2Na2O9P
- Molecular Mass
- 370.16 g/mol
Identifiers
CAS Registry Number
3387-36-8
SMILES
O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.[Na].[Na]
InChI Key
RSSRHKDOIOBLBS-WFIJOQBCSA-N
InChI
InChI=1S/C9H13N2O9P.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);;/t4-,6-,7-,8-;;/m1../s1
Names and Synonyms
- Disodium Ump Synonym
- 5′-Uridylic acid, sodium salt (1:2) Synonym
- 5′-Uridylic acid, disodium salt Synonym
- Uridylic acid disodium salt Synonym
- UMP disodium salt Synonym
- Disodium UMP Synonym
- Uridine 5′-(dihydrogen phosphate) disodium salt Synonym
- Uridine 5′-monophosphate disodium salt Synonym
- Disodium uridine 5′-monophosphate Synonym
- Disodium uridine 5′-phosphate Synonym
- Disodium 5′-UMP Synonym
- Disodium 5′-uridylate Synonym
- 5′-UMP disodium salt Synonym
- NSC 20257 Synonym
- Disodium uridine monophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.16 g/mol | CAS Common Chemistry |
| 370.162 g/mol | RDKit | |
| 372.178 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N2O9P.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);;/t4-,6-,7-,8-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RSSRHKDOIOBLBS-WFIJOQBCSA-N | CAS Common Chemistry |
| Name | Disodium UMP | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 171.57 Ų | RDKit |
| LogP | -3.0841999999999996 | RDKit |
| -3.0842 | RDKit | |
| Molar Refractivity | 75.5895 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 370.01540518600007 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
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MW = 370.16 g/mol. Edit any field — others recompute live.
