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Molecule
Adenosine, N-(1-Oxobutyl)-, Cyclic 3′,5′-(Hydrogen Phosphate) 2′-Butanoate, Sodium Salt (1:1)
CAS: 16980-89-5 · C18H24N5NaO8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16980-89-5
- Molecular Formula
- C18H24N5NaO8P
- Molecular Mass
- 492.38 g/mol
Identifiers
CAS Registry Number
16980-89-5
SMILES
CCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N=C(O)CCC)ncnc21.[Na]
InChI Key
WAOODRHZYQRSDS-JBVYASIDSA-N
InChI
InChI=1S/C18H24N5O8P.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/t10-,14-,15-,18-;/m1./s1
Names and Synonyms
- Adenosine, N-(1-Oxobutyl)-, Cyclic 3′,5′-(Hydrogen Phosphate) 2′-Butanoate, Sodium Salt (1:1) Systematic Name
- Adenosine, N-(1-oxobutyl)-, cyclic 3′,5′-(hydrogen phosphate) 2′-butanoate, sodium salt (1:1) Synonym
- Butyramide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)-, cyclic hydrogen phosphate butyrate (ester), monosodium salt Synonym
- Adenosine, N-(1-oxobutyl)-, cyclic 3′,5′-(hydrogen phosphate) 2′-butanoate, monosodium salt Synonym
- 4H-Furo[3,2-d]-1,3,2-dioxaphosphorin, adenosine deriv. Synonym
- N-6,O-2′-Dibutyryladenosine cyclic 3′,5′-monophosphate sodium salt Synonym
- Dibutyryl cyclic AMP monosodium salt Synonym
- N6,2′-O-Dibutyryl-3′,5′-cyclic AMP sodium salt Synonym
- Sodium dibutyryl 3′,5′-cyclic AMP Synonym
- Dibutyryl cyclic AMP sodium salt Synonym
- Dibutyryl cyclic AMP sodium Synonym
- N6,2′-O-Dibutyryladenosine-3′,5′-monophosphate monosodium salt Synonym
- Monosodium dibutyryl cyclic AMP Synonym
- Dibutyryl 3′,5′-cyclic AMP sodium salt Synonym
- N6,O2′-Dibutyryl-3′,5′-cyclic AMP sodium salt Synonym
- Sodium dibutyryl cAMP Synonym
- Dibutyryl-cAMP sodium salt Synonym
- Bucladesine sodium Synonym
- Sodium N6,2′-O-dibutyryladenosine 3′,5′-cyclic phosphate Synonym
- Bucladesine sodium salt Synonym
- DC 2797 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.38 g/mol | CAS Common Chemistry |
| 492.3810000000002 g/mol | RDKit | |
| 492.381 g/mol | RDKit | |
| 494.397 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OC1C(OC2COP(=O)(O)OC21)N3C=NC=4C(=NC=NC43)NC(=O)CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H24N5O8P.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/t10-,14-,15-,18-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WAOODRHZYQRSDS-JBVYASIDSA-N | CAS Common Chemistry |
| Name | Adenosine, N-(1-oxobutyl)-, cyclic 3′,5′-(hydrogen phosphate) 2′-butanoate, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.47999999999996 Ų | RDKit |
| 167.48 Ų | RDKit | |
| LogP | 1.9586999999999999 | RDKit |
| 1.9587 | RDKit | |
| Molar Refractivity | 115.05710000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 492.1260186380001 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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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 = 492.38 g/mol. Edit any field — others recompute live.
