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Molecule
Regadenoson
CAS: 313348-27-5 · C15H18N8O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 313348-27-5
- Molecular Formula
- C15H18N8O5
- Molecular Mass
- 390.36 g/mol
Identifiers
CAS Registry Number
313348-27-5
SMILES
CN=C(O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChI Key
LZPZPHGJDAGEJZ-AKAIJSEGSA-N
InChI
InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1
Names and Synonyms
- Regadenoson Synonym
- Adenosine, 2-[4-[(methylamino)carbonyl]-1H-pyrazol-1-yl]- Synonym
- 2-[4-[(Methylamino)carbonyl]-1H-pyrazol-1-yl]adenosine Synonym
- CVT 3146 Synonym
- Regadenoson Synonym
- Lexiscan Synonym
- NQZ-021 Synonym
- CV 3146 Synonym
- Rapiscan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.36 g/mol | CAS Common Chemistry |
| 390.36000000000007 g/mol | RDKit | |
| 392.376 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC)C=1C=NN(C1)C=2N=C(N)C=3N=CN(C3N2)C4OC(CO)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LZPZPHGJDAGEJZ-AKAIJSEGSA-N | CAS Common Chemistry |
| Name | Regadenoson | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 189.95 Ų | RDKit |
| 201.64 Ų | chempirical lib | |
| LogP | -1.8598999999999992 | RDKit |
| -1.8599 | RDKit | |
| Molar Refractivity | 94.95660000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 390.1400156759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
|---|
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 = 390.36 g/mol. Edit any field — others recompute live.
