N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate
TL;DR: N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate (CAS 119736-83-3) is a chemical compound with molecular formula C44H78N8O5Si4 and molecular weight 910.52 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis[tert-butyl(dimethyl)silyl] (2S)-2-[[4-[[2,4-bis[[tert-butyl(dimethyl)silyl]amino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate
Also Known As: Silyl-methotrexate, N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate, bis[tert-butyl(dimethyl)silyl] (2S)-2-[[4-[[2,4-bis[[tert-butyl(dimethyl)silyl]amino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate, bis[tert-butyl(dimethyl)silyl] n-(4-{[(2,4-bis{[tert-butyl(dimethyl)silyl]amino}pteridin-6-yl)methyl](methyl)amino}benzoyl)-l-glutamate, bis(tert-butyl-dimethylsilyl) (2s)-2-[[4-[[2,4-bis[(tert-butyl-dimethylsilyl)amino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate
| Molecular Formula | C44H78N8O5Si4 |
|---|---|
| Molecular Weight | 910.52 g/mol |
| LogP | 10.8658 |
| Topological Polar Surface Area | 161.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 21 |
| Exact Mass | 910.5172 |
| Heavy Atoms | 61 |
| Complexity | 1500.0 |
Chemical Identifiers
| CAS Number | 119736-83-3 |
|---|---|
| SMILES | CC(C)(C)[Si](C)(C)NC1=NC(=NC2=NC=C(N=C21)CN(C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C |
| InChIKey | GCABLDMNTCWHGO-XIFFEERXSA-N |
Product Overview
N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate (CAS 119736-83-3), with molecular formula C44H78N8O5Si4 and molecular weight 910.52 g/mol. IUPAC: bis[tert-butyl(dimethyl)silyl] (2S)-2-[[4-[[2,4-bis[[tert-butyl(dimethyl)silyl]amino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate.
Chemical Property Profile of N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate
Property Insights of N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate
The XLogP value of 10.8658 indicates that N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 161.0 Ų indicates high polarity, suggesting N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate has 3 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 N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate?
The CAS number of N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate is 119736-83-3.
What is the molecular formula of N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate?
The molecular formula of N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate is C44H78N8O5Si4.
What is the molecular weight of N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate?
The molecular weight of N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate is 910.52 g/mol.
Where can I buy N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate?
You can request a quote for N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate?
Yes, KEHONG BIO provides custom synthesis services for N,N,O,O-Tetrakis(tert-butyldimethylsilyl)methotrexate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.