Name: ACETYL COENZYME A TRILITHIUM SALT TRIHYDRATE
SKU: 72-89-9

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Basic Information

Molecular Structure:
CAS No.:	72-89-9
Name:	ACETYL COENZYME A TRILITHIUM SALT TRIHYDRATE

Formula:	C₂₃H₃₈N₇O₁₇P₃S
Molecular Weight:	809.579
Synonyms:	Acetyl CoA;Acetyl coenzyme A;S-Acetyl coenzyme A;AC1L1M86;CID6302;
EINECS:	200-790-9
Density:	1.903 g/cm³
PSA:	425.34000
LogP:	0.94640

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Specification

The Coenzyme A, S-acetate with CAS registry number of 72-89-9 is also known as Acetyl coenzyme A. The IUPAC name is S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate. It belongs to product categories of Substrates. Its EINECS registry number is 200-790-9. In addition, the formula is C₂₃H₃₈N₇O₁₇P₃S and the molecular weight is 809.57.

Physical properties about Coenzyme A, S-acetate are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 24; (7)#H bond donors: 10; (8)#Freely Rotating Bonds: 22; (9)Polar Surface Area: 418.36Å²; (10)Index of Refraction: 1.718; (11)Molar Refractivity: 167.572 cm³; (12)Molar Volume: 425.337 cm³; (13)Polarizability: 66.431×10^-24cm³; (14)Surface Tension: 98.696 dyne/cm; (15)Density: 1.903 g/cm³.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
2. Isomeric SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
3. InChI: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18?,22-/m1/s1
4. InChIKey: ZSLZBFCDCINBPY-KMYLAXNMSA-N

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Specification