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Psi 7411
CAS: 1015073-43-4 | C10H14FN2O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1015073-43-4
Molecular Formula:
C10H14FN2O8P
Molecular Mass:
340.20 g/mol
Names and Synonyms:
Psi 7411
5′-Uridylic acid, 2′-deoxy-2′-fluoro-2′-methyl-, (2′R)-
(2′R)-2′-Deoxy-2′-fluoro-2′-methyl-5′-uridylic acid
PSI 7411
Identifiers:
SMILES:
C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(O)nc1=O
InChI:
InChI=1S/C10H14FN2O8P/c1-10(11)7(15)5(4-20-22(17,18)19)21-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/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 | 340.20 g/mol | CAS Common Chemistry |
| 340.20000000000005 g/mol | RDKit | |
| 340.047180258 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)O)C(O)C2(F)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14FN2O8P/c1-10(11)7(15)5(4-20-22(17,18)19)21-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JAJZLQMRDFLNSW-VPCXQMTMSA-N | CAS Common Chemistry |
| Name | PSI 7411 | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 151.34 Ų | RDKit |
| LogP | -0.9553000000000003 | RDKit |
| Molar Refractivity | 67.58770000000003 | RDKit |
