6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine

C29H48ClFN4O5 — CID 89338530

About 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine

6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine (PubChem CID 89338530) has the molecular formula C29H48ClFN4O5 and a molecular weight of 587.18 g/mol. Its IUPAC name is 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine.

Molecular Properties

• Compound Name: 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine
• PubChem CID: 89338530
• Molecular Formula: C29H48ClFN4O5
• Molecular Weight: 587.18 g/mol
• Exact Mass: 586.33
• IUPAC Name: 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine
• SMILES: CCCCOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@](C)(F)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C29H48ClFN4O5/c1-6-10-14-36-18-21-23(37-15-11-7-2)24(38-16-12-8-3)25(39-17-13-9-4)29(5,31)28(40-21)35-20-34-22-26(30)32-19-33-27(22)35/h19-21,23-25,28H,6-18H2,1-5H3/t21-,23-,24+,25-,28-,29-/m1/s1
• InChIKey: QBHNJPLZJUJTHA-RNJCZXTGSA-N
• XLogP: 6.48
• TPSA: 89.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.18
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine?

The IUPAC name of 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine (CID 89338530) is 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine.

What is the SMILES notation for 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine?

The canonical SMILES for 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine is CCCCOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@](C)(F)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.

What is the InChIKey of 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine?

The InChIKey is QBHNJPLZJUJTHA-RNJCZXTGSA-N. The full InChI is InChI=1S/C29H48ClFN4O5/c1-6-10-14-36-18-21-23(37-15-11-7-2)24(38-16-12-8-3)25(39-17-13-9-4)29(5,31)28(40-21)35-20-34-22-26(30)32-19-33-27(22)35/h19-21,23-25,28H,6-18H2,1-5H3/t21-,23-,24+,25-,28-,29-/m1/s1.

What are the key properties of 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine?

6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine has a molecular weight of 587.18 g/mol, XLogP of 6.48, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine is sourced from PubChem (CID 89338530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).