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Molecule
Adenosine, 5′-[[(3S)-3-Amino-3-Carboxypropyl]Methylsulfonio]-5′-Deoxy-, 1,4-Butanedisulfonate (Salt), 1,4-Butanedisulfonate (Salt) (2:1:2)
CAS: 101020-79-5 · C23H41N6O17S5-
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101020-79-5
- Molecular Formula
- C23H41N6O17S5-
- Molecular Mass
- 833.94 g/mol
Identifiers
CAS Registry Number
101020-79-5
SMILES
C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)CCCCS(=O)(=O)O.O=S(=O)([O-])CCCCS(=O)(=O)O
InChI Key
PVCDYZJGZPCASW-NGKVPNEUSA-M
InChI
InChI=1S/C15H22N6O5S.2C4H10O6S2/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;2*5-11(6,7)3-1-2-4-12(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2*1-4H2,(H,5,6,7)(H,8,9,10)/p-1/t7-,8+,10+,11+,14+,27?;;/m0../s1
Names and Synonyms
- Adenosine, 5′-[[(3S)-3-Amino-3-Carboxypropyl]Methylsulfonio]-5′-Deoxy-, 1,4-Butanedisulfonate (Salt), 1,4-Butanedisulfonate (Salt) (2:1:2) Synonym
- Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2) Synonym
- Adenosine, 5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, (3S)-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2) Synonym
- 1,4-Butanedisulfonic acid, ion(2-), bis[(3S)-5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxyadenosine], 1,4-butanedisulfonate (1:2) (salt) Synonym
- 1,4-Butanedisulfonic acid, compd. with (3S)-5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxyadenosine 1,4-butanedisulfonate (salt) (2:2:1) Synonym
- 1,4-Butanedisulfonic acid, ion(2-), bis[5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxyadenosine], 1,4-butanedisulfonate (1:2) (salt) Synonym
- 1,4-Butanedisulfonic acid, compd. with 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxyadenosine 1,4-butanedisulfonate (salt) (2:2:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 833.94 g/mol | CAS Common Chemistry |
| 833.9410000000001 g/mol | RDKit | |
| 833.941 g/mol | RDKit | |
| 834.914 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CC[S+](C)CC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O.O=S(=O)([O-])CCCCS(=O)(=O)[O-].O=S(=O)(O)CCCCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C15H22N6O5S.2C4H10O6S2/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;2*5-11(6,7)3-1-2-4-12(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2*1-4H2,(H,5,6,7)(H,8,9,10)/p-1/t7-,8+,10+,11+,14+,27?;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PVCDYZJGZPCASW-NGKVPNEUSA-M | CAS Common Chemistry |
| Name | Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2) | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| 19 | RDKit | |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 405.77 Ų | RDKit |
| LogP | -4.515099999999999 | RDKit |
| -4.5151 | RDKit | |
| Molar Refractivity | 178.5603999999997 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | -1 | RDKit |
| Fraction Csp3 | 0.7391 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 833.1137224319102 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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20
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| 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 = 833.94 g/mol. Edit any field — others recompute live.
