Agrocin
TL;DR: Agrocin (CAS 59111-78-3) is a chemical compound with molecular formula C22H36N6O16P2 and molecular weight 702.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[(3S,5S)-5-[[[[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino]-hydroxyphosphoryl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]phosphonamidic acid
Also Known As: Agrocin, agrocin 84, [(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[(3S,5S)-5-[[[[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino]-hydroxyphosphoryl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]phosphonamidic acid
| Molecular Formula | C22H36N6O16P2 |
|---|---|
| Molecular Weight | 702.17 g/mol |
| LogP | -3.5855 |
| Topological Polar Surface Area | 337.86 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 14 |
| Exact Mass | 702.1663 |
| Heavy Atoms | 46 |
| Complexity | 1466.7168 |
Chemical Identifiers
| CAS Number | 59111-78-3 |
|---|---|
| SMILES | CC(C)[C@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H](C(O1)N2C=NC3=C(N=CN=C32)NP(=O)(O)OC4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)O |
Product Overview
Agrocin (CAS 59111-78-3), with molecular formula C22H36N6O16P2 and molecular weight 702.17 g/mol. IUPAC: [(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[(3S,5S)-5-[[[[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino]-hydroxyphosphoryl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]phosphonamidic acid.
Chemical Property Profile of Agrocin
Property Insights of Agrocin
The XLogP value of -3.5855 indicates that Agrocin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 337.86 Ų indicates high polarity, suggesting Agrocin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Agrocin has 11 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Agrocin?
The CAS number of Agrocin is 59111-78-3.
What is the molecular formula of Agrocin?
The molecular formula of Agrocin is C22H36N6O16P2.
What is the molecular weight of Agrocin?
The molecular weight of Agrocin is 702.17 g/mol.
Where can I buy Agrocin?
You can request a quote for Agrocin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Agrocin?
Yes, KEHONG BIO provides custom synthesis services for Agrocin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.