2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate
TL;DR: 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate (CAS 98088-69-8) is a chemical compound with molecular formula C16H18BrN5O12P2S and molecular weight 644.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4R,5R)-2-[5-(4-bromo-2,3-dioxobutyl)sulfanylimidazo[2,1-f]purin-3-yl]-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
Also Known As: Bdb-T-epsilon-ADP, 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate, [(2R,3R,4R,5R)-2-[5-(4-bromo-2,3-dioxobutyl)sulfanylimidazo[2,1-f]purin-3-yl]-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate, 2,3-Butanedione, 1-bromo-4-((3-(2,5-di-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo(2,1-i)purin-5-yl)thio)-, 5-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-3-(2,5-di-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine
| Molecular Formula | C16H18BrN5O12P2S |
|---|---|
| Molecular Weight | 644.93 g/mol |
| LogP | -0.4503 |
| Topological Polar Surface Area | 245.13 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Exact Mass | 644.9331 |
| Heavy Atoms | 37 |
| Complexity | 1438.16 |
Chemical Identifiers
| CAS Number | 98088-69-8 |
|---|---|
| SMILES | C1=CN2C(=N1)C3=C(N=C2SCC(=O)C(=O)CBr)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)OP(=O)(O)O |
Product Overview
2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate (CAS 98088-69-8), with molecular formula C16H18BrN5O12P2S and molecular weight 644.93 g/mol. IUPAC: [(2R,3R,4R,5R)-2-[5-(4-bromo-2,3-dioxobutyl)sulfanylimidazo[2,1-f]purin-3-yl]-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.
Chemical Property Profile of 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate
Property Insights of 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate
The XLogP value of -0.4503 indicates that 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 245.13 Ų indicates high polarity, suggesting 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate has 5 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate?
The CAS number of 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate is 98088-69-8.
What is the molecular formula of 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate?
The molecular formula of 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate is C16H18BrN5O12P2S.
What is the molecular weight of 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate?
The molecular weight of 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate is 644.93 g/mol.
Where can I buy 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate?
You can request a quote for 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.