Back to Search
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
Names and Synonyms:
S-Adenosyl-L-Homocysteine
L-Homocysteine, S-(5′-deoxyadenosin-5′-yl)-
Adenosine, 5′-S-(3-amino-3-carboxypropyl)-5′-thio-, L-
Homocysteine, S-adenosyl-, L-
S-(5′-Deoxyadenosin-5′-yl)-L-homocysteine
Adenosylhomocysteine
S-Adenosylhomocysteine
Adenosyl-L-homocysteine
S-Adenosyl-L-homocysteine
L-S-Adenosylhomocysteine
S-(5′-Adenosyl)-L-homocysteine
SAH
SAH (S-Adenosylhomocysteine)
Identifiers:
SMILES:
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
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
Key Properties
Melting Point
209-211 °C
CAS Common Chemistry
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 | 384.42 g/mol | CAS Common Chemistry |
| 384.41800000000006 g/mol | RDKit | |
| 384.1215887399999 g/mol | RDKit | |
| 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 |
| S-Adenosyl-L-homocysteine | CAS Common Chemistry | |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 182.62999999999997 Ų | RDKit |
| LogP | -1.4370999999999983 | RDKit |
| Molar Refractivity | 93.21220000000002 | RDKit |
