Purealin
TL;DR: Purealin (CAS 100101-37-9) is a chemical compound with molecular formula C27H29Br4N7O7 and molecular weight 878.89 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5R,6S)-N-[3-[4-[(2Z)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Also Known As: Purealin, Purealine, (6S)-N-[3-[4-[(2Z)-3-[2-(2-Amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide, rac-(3a'R,7a'R)-2,3,3a',4',7',7a'-hexahydro-1,2'-spirobi[indene]-1',3'-dione, (5R,10S)-N-[3-[4-[(2Z)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]-7,9-dibromo-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide
| Molecular Formula | C27H29Br4N7O7 |
|---|---|
| Molecular Weight | 878.89 g/mol |
| LogP | 3.5549 |
| Topological Polar Surface Area | 205.77 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 13 |
| Exact Mass | 878.8862 |
| Heavy Atoms | 45 |
| Complexity | 1552.9414 |
Chemical Identifiers
| CAS Number | 100101-37-9 |
|---|---|
| SMILES | COC1=C([C@H]([C@@]2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)C/C(=N/O)/C(=O)NCCC4=CN=C(N4)N)Br)C=C1Br)O)Br |
Product Overview
Purealin (CAS 100101-37-9), with molecular formula C27H29Br4N7O7 and molecular weight 878.89 g/mol. IUPAC: (5R,6S)-N-[3-[4-[(2Z)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.
Chemical Property Profile of Purealin
Property Insights of Purealin
The XLogP value of 3.5549 indicates that Purealin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 205.77 Ų indicates high polarity, suggesting Purealin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Purealin has 6 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Purealin?
The CAS number of Purealin is 100101-37-9.
What is the molecular formula of Purealin?
The molecular formula of Purealin is C27H29Br4N7O7.
What is the molecular weight of Purealin?
The molecular weight of Purealin is 878.89 g/mol.
Where can I buy Purealin?
You can request a quote for Purealin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Purealin?
Yes, KEHONG BIO provides custom synthesis services for Purealin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.