TL;DR: Adenosine 3'-(hexahydrogen pentaphosphate), P''''->5'-ester with adenosine (CAS 50304-44-4) is a chemical compound with molecular formula C20H29N10O22P5 and molecular weight 916.0146 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Also Known As: Ap5A, Diadenosine Pentaphosphate, P(1),P(5)-bis(5'-adenosyl)pentaphosphate, P(1),P(5)-Di(adenosine-5'-)pentaphosphate, KST-1A5268
| Molecular Formula | C20H29N10O22P5 |
| Molecular Weight | 916.0146 g/mol |
| XLogP | -9.4 |
| Topological Polar Surface Area (TPSA) | 481.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 30 |
| Rotatable Bonds | 16 |
| Exact Mass | 916.0146 Da |
| Heavy Atoms | 57 |
| Complexity | 1700.0 |
| SMILES | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)CO)O)O)N |
| InChIKey | FHPHAVQMFVPYLU-XPWFQUROSA-N |
The XLogP value of -9.4 indicates that Adenosine 3'-(hexahydrogen pentaphosphate), P''''->5'-ester with adenosine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 481.0 Ų indicates high polarity, suggesting Adenosine 3'-(hexahydrogen pentaphosphate), P''''->5'-ester with adenosine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Adenosine 3'-(hexahydrogen pentaphosphate), P''''->5'-ester with adenosine has 11 hydrogen bond donor(s) and 30 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of Adenosine 3'-(hexahydrogen pentaphosphate), P''''->5'-ester with adenosine is 50304-44-4.
The molecular formula of Adenosine 3'-(hexahydrogen pentaphosphate), P''''->5'-ester with adenosine is C20H29N10O22P5.
The molecular weight of Adenosine 3'-(hexahydrogen pentaphosphate), P''''->5'-ester with adenosine is 916.0146 g/mol.
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