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Molecule
Coenzyme A
CAS: 85-61-0 · C21H36N7O16P3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85-61-0
- Molecular Formula
- C21H36N7O16P3S
- Molecular Mass
- 767.54 g/mol
Identifiers
CAS Registry Number
85-61-0
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS
InChI Key
RGJOEKWQDUBAIZ-IBOSZNHHSA-N
InChI
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
Names and Synonyms
- Coenzyme A Common Name
- Coenzyme A Synonym
- CoA Synonym
- CoA-SH Synonym
- Reduced CoA Synonym
- Thiol-CoA Synonym
- Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester, (R)- Synonym
- D-Coenzyme A Synonym
- Coenzyme ASH Synonym
- Aluzime Synonym
- Coalip Synonym
- Lucina Synonym
- Adenosine 5′-(trihydrogen diphosphate) 3′-(dihydrogen phosphate) P′-[(R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 767.54 g/mol | CAS Common Chemistry |
| 767.5410000000002 g/mol | RDKit | |
| 767.541 g/mol | RDKit | |
| 768.542 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RGJOEKWQDUBAIZ-IBOSZNHHSA-N | CAS Common Chemistry |
| Name | Coenzyme A | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| 17 | RDKit | |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 353.5400000000001 Ų | RDKit |
| 353.54 Ų | RDKit | |
| LogP | 0.015299999999999425 | RDKit |
| 0.0153 | RDKit | |
| Molar Refractivity | 167.32829999999984 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 767.1152089620001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 767.54 g/mol. Edit any field — others recompute live.
