[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate

C37H66N5O8P — CID 122706653

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate (PubChem CID 122706653) has the molecular formula C37H66N5O8P and a molecular weight of 739.94 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate
• PubChem CID: 122706653
• Molecular Formula: C37H66N5O8P
• Molecular Weight: 739.94 g/mol
• Exact Mass: 739.46
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C37H66N5O8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(2)22-28(3)23-29(4)37(45)50-51(46,47)48-24-30-32(43)33(44)36(49-30)42-26-41-31-34(38)39-25-40-35(31)42/h25-30,32-33,36,43-44H,5-24H2,1-4H3,(H,46,47)(H2,38,39,40)/t27?,28?,29?,30-,32-,33-,36-/m1/s1
• InChIKey: IZJUQXNJWRBIIE-VBBCARBSSA-N
• XLogP: 8.03
• TPSA: 192.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.94
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate (CID 122706653) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate is CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate?

The InChIKey is IZJUQXNJWRBIIE-VBBCARBSSA-N. The full InChI is InChI=1S/C37H66N5O8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(2)22-28(3)23-29(4)37(45)50-51(46,47)48-24-30-32(43)33(44)36(49-30)42-26-41-31-34(38)39-25-40-35(31)42/h25-30,32-33,36,43-44H,5-24H2,1-4H3,(H,46,47)(H2,38,39,40)/t27?,28?,29?,30-,32-,33-,36-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate has a molecular weight of 739.94 g/mol, XLogP of 8.03, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate is sourced from PubChem (CID 122706653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).