TL;DR: Adenosine, 2'-deoxy-N-(1,2,3,4-tetrahydro-2,3,4-trihydroxybenz(a)anthracen-1-yl)-, (1S-(1alpha,2beta,3alpha,4beta))- (CAS 130195-42-5) is a chemical compound with molecular formula C28H27N5O6 and molecular weight 529.1961 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1S,2R,3R,4S)-1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol
Also Known As: Adenosine, 2'-deoxy-N-(1,2,3,4-tetrahydro-2,3,4-trihydroxybenz(a)anthracen-1-yl)-, (1S-(1alpha,2beta,3alpha,4beta))-, 2'-Deoxy-N-[(1S,2R,3R,4S)-2,3,4-trihydroxy-1,2,3,4-tetrahydrotetraphen-1-yl]adenosine, (1S,2R,3R,4S)-1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol
| Molecular Formula | C28H27N5O6 |
| Molecular Weight | 529.1961 g/mol |
| XLogP | 1.3 |
| Topological Polar Surface Area (TPSA) | 166.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Exact Mass | 529.1961 Da |
| Heavy Atoms | 39 |
| Complexity | 872.0 |
| SMILES | C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N[C@@H]4[C@H]([C@@H]([C@H](C5=C4C6=CC7=CC=CC=C7C=C6C=C5)O)O)O)CO)O |
| InChIKey | FPWMJTSJTLVDAW-DSDAIYBHSA-N |
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Adenosine, 2'-deoxy-N-(1,2,3,4-tetrahydro-2,3,4-trihydroxybenz(a)anthracen-1-yl)-, (1S-(1alpha,2beta,3alpha,4beta))-. The TPSA of 166.0 Ų indicates high polarity, suggesting Adenosine, 2'-deoxy-N-(1,2,3,4-tetrahydro-2,3,4-trihydroxybenz(a)anthracen-1-yl)-, (1S-(1alpha,2beta,3alpha,4beta))- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Adenosine, 2'-deoxy-N-(1,2,3,4-tetrahydro-2,3,4-trihydroxybenz(a)anthracen-1-yl)-, (1S-(1alpha,2beta,3alpha,4beta))- has 6 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of Adenosine, 2'-deoxy-N-(1,2,3,4-tetrahydro-2,3,4-trihydroxybenz(a)anthracen-1-yl)-, (1S-(1alpha,2beta,3alpha,4beta))- is 130195-42-5.
The molecular formula of Adenosine, 2'-deoxy-N-(1,2,3,4-tetrahydro-2,3,4-trihydroxybenz(a)anthracen-1-yl)-, (1S-(1alpha,2beta,3alpha,4beta))- is C28H27N5O6.
The molecular weight of Adenosine, 2'-deoxy-N-(1,2,3,4-tetrahydro-2,3,4-trihydroxybenz(a)anthracen-1-yl)-, (1S-(1alpha,2beta,3alpha,4beta))- is 529.1961 g/mol.
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