Dicertan
TL;DR: Dicertan (CAS 39024-96-9) is a chemical compound with molecular formula C30H35N6O11P and molecular weight 686.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
Also Known As: Dicertan, Papaverine adenylate, Papaverine monophosadenine, Papaverine adenosine phosphate, Monophosadenine de papaverine
| Molecular Formula | C30H35N6O11P |
|---|---|
| Molecular Weight | 686.21 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 236.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 10 |
| Exact Mass | 686.21014 |
| Heavy Atoms | 48 |
| Complexity | 888.0 |
Chemical Identifiers
| CAS Number | 39024-96-9 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.C1=NC(=C2C(=N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
| InChIKey | BAJNONMTXYJRMJ-FIWKVTENSA-N |
Product Overview
Dicertan (CAS 39024-96-9), with molecular formula C30H35N6O11P and molecular weight 686.21 g/mol. IUPAC: [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline.
Chemical Property Profile of Dicertan
Property Insights of Dicertan
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dicertan. The TPSA of 236.0 Ų indicates high polarity, suggesting Dicertan may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dicertan has 5 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dicertan?
The CAS number of Dicertan is 39024-96-9.
What is the molecular formula of Dicertan?
The molecular formula of Dicertan is C30H35N6O11P.
What is the molecular weight of Dicertan?
The molecular weight of Dicertan is 686.21 g/mol.
Where can I buy Dicertan?
You can request a quote for Dicertan directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dicertan?
Yes, KEHONG BIO provides custom synthesis services for Dicertan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.