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Molecule
S-Adenosyl-L-Homocysteine
CAS: 979-92-0 · C14H20N6O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 979-92-0
- Molecular Formula
- C14H20N6O5S
- Molecular Mass
- 384.42 g/mol
Identifiers
CAS Registry Number
979-92-0
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChI Key
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
InChI
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
Names and Synonyms
- S-Adenosyl-L-Homocysteine Common Name
- L-Homocysteine, S-(5′-deoxyadenosin-5′-yl)- Synonym
- Adenosine, 5′-S-(3-amino-3-carboxypropyl)-5′-thio-, L- Synonym
- Homocysteine, S-adenosyl-, L- Synonym
- S-(5′-Deoxyadenosin-5′-yl)-L-homocysteine Synonym
- Adenosylhomocysteine Synonym
- S-Adenosylhomocysteine Synonym
- Adenosyl-L-homocysteine Synonym
- S-Adenosyl-L-homocysteine Synonym
- L-S-Adenosylhomocysteine Synonym
- S-(5′-Adenosyl)-L-homocysteine Synonym
- SAH Synonym
- SAH (S-Adenosylhomocysteine) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.42 g/mol | CAS Common Chemistry |
| 384.41800000000006 g/mol | RDKit | |
| 384.418 g/mol | RDKit | |
| 384.411 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/S-Adenosyl-L-homocysteine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N | CAS Common Chemistry |
| Melting Point | 209-211 °C | CAS Common Chemistry |
| Name | Adenosylhomocysteine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 182.62999999999997 Ų | RDKit |
| 182.63 Ų | RDKit | |
| LogP | -1.4370999999999983 | RDKit |
| -1.4371 | RDKit | |
| Molar Refractivity | 93.21220000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 384.1215887399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 384.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N6O5S.
