((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester
TL;DR: ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester (CAS 115365-26-9) is a chemical compound with molecular formula C17H26ClN2O9P and molecular weight 468.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid
Also Known As: ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester, (2-tert-butoxy-2-oxo-ethyl)-[[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxo-pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid, [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid, [(tert-Butoxycarbonyl)methyl]phosphonic acid 1-[5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]-2-deoxy-Beta-D-erythro-pentofuranos-5-yl ester, 1-{5-O-[(2-tert-Butoxy-2-oxoethyl)(hydroxy)phosphoryl]-2-deoxy-beta-D-erythro-pentofuranosyl}-5-(2-chloroethyl)-4-hydroxypyrimidin-2(1H)-one
| Molecular Formula | C17H26ClN2O9P |
|---|---|
| Molecular Weight | 468.11 g/mol |
| LogP | 0.51 |
| Topological Polar Surface Area | 157.15 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 468.10645 |
| Heavy Atoms | 30 |
| Complexity | 923.02954 |
Chemical Identifiers
| CAS Number | 115365-26-9 |
|---|---|
| SMILES | CC(C)(C)OC(=O)CP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)CCCl)O |
Product Overview
((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester (CAS 115365-26-9), with molecular formula C17H26ClN2O9P and molecular weight 468.11 g/mol. IUPAC: [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid.
Chemical Property Profile of ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester
Property Insights of ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester
The XLogP value of 0.51 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester. The TPSA of 157.15 Ų indicates high polarity, suggesting ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester?
The CAS number of ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester is 115365-26-9.
What is the molecular formula of ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester?
The molecular formula of ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester is C17H26ClN2O9P.
What is the molecular weight of ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester?
The molecular weight of ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester is 468.11 g/mol.
Where can I buy ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester?
You can request a quote for ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester?
Yes, KEHONG BIO provides custom synthesis services for ((tert-Butoxycarbonyl)methyl)phosphonic acid 1-(5-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.