NCI60_039611
TL;DR: NCI60_039611 (CAS 221167-45-9) is a chemical compound with molecular formula C18H29N5O15P2 and molecular weight 617.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-hydroxypropoxy)oxolan-2-yl]methyl hydrogen phosphate
Also Known As: NCI60_039611, J1.069.369A, 3-[[5-O-[(5'-Adenylyloxy)phosphonyl]-beta-D-ribofuranosyl]oxy]-1-propanol, 3-[[5-O-[(5 -Adenylyloxy)phosphonyl]-beta-D-ribofuranosyl]oxy]-1-propanol, [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-hydroxypropoxy)oxolan-2-yl]methoxy})phosphinic acid
| Molecular Formula | C18H29N5O15P2 |
|---|---|
| Molecular Weight | 617.11 g/mol |
| LogP | -5.9 |
| Topological Polar Surface Area | 301.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 13 |
| Exact Mass | 617.1135 |
| Heavy Atoms | 40 |
| Complexity | 942.0 |
Chemical Identifiers
| CAS Number | 221167-45-9 |
|---|---|
| SMILES | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)OCCCO)O)O)O)O)N |
| InChIKey | RLRGTJIIZLZXRS-ZZJFPLALSA-N |
Product Overview
NCI60_039611 (CAS 221167-45-9), with molecular formula C18H29N5O15P2 and molecular weight 617.11 g/mol. IUPAC: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-hydroxypropoxy)oxolan-2-yl]methyl hydrogen phosphate.
Chemical Property Profile of NCI60_039611
Property Insights of NCI60_039611
The XLogP value of -5.9 indicates that NCI60_039611 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 301.0 Ų indicates high polarity, suggesting NCI60_039611 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, NCI60_039611 has 8 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of NCI60_039611?
The CAS number of NCI60_039611 is 221167-45-9.
What is the molecular formula of NCI60_039611?
The molecular formula of NCI60_039611 is C18H29N5O15P2.
What is the molecular weight of NCI60_039611?
The molecular weight of NCI60_039611 is 617.11 g/mol.
Where can I buy NCI60_039611?
You can request a quote for NCI60_039611 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_039611?
Yes, KEHONG BIO provides custom synthesis services for NCI60_039611 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.