| CAS Number | 108347-84-8 |
| Catalog Number | AG007D27(AGN-PC-00URTR) |
| Chemical Name | MALONYL COENZYME A LITHIUM SALT |
| IUPAC Name | 3-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid;lithium |
| InChI | InChI=1S/C24H38N7O19P3S.Li/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31;/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41); |
| InChI Key | OPIJLICRFQMMJH-UHFFFAOYSA-N |
| MDL Number | MFCD00057769 |
| Molecular Formula | C24H38LiN7O19P3S |
| Molecular Weight | 860.5213 |
| SMILES | O=C(NCCSC(=O)CC(=O)O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.[Li] |
| Synonyms | 108347-84-8,
Malonyl coenzyme A lithium salt,
CTK8F0114,
DTXSID70585218,
PUBCHEM_16219642,
AKOS030255405,
RT-013653,
KS-00001884,
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| Complexity | 1490 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 860.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 55 |
| Hydrogen Bond Acceptor Count | 24 |
| Hydrogen Bond Donor Count | 10 |
| Isotope Atom Count | 0 |
| Molecular Weight | 860.519g/mol |
| Monoisotopic Mass | 860.132g/mol |
| Rotatable Bond Count | 22 |
| Topological Polar Surface Area | 426A^2 |
| Undefined Atom Stereocenter Count | 5 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number