8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal

C36H58N4O7 — CID 87785870

About 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal

8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal (PubChem CID 87785870) has the molecular formula C36H58N4O7 and a molecular weight of 658.88 g/mol. Its IUPAC name is 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal.

Molecular Properties

• Compound Name: 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal
• PubChem CID: 87785870
• Molecular Formula: C36H58N4O7
• Molecular Weight: 658.88 g/mol
• Exact Mass: 658.43
• IUPAC Name: 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal
• SMILES: C[C@@]1(OCCCCCCCC=O)[C@H](OCCCCCCCC=O)[C@@H](COCCCCCCCC=O)O[C@H]1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C36H58N4O7/c1-36(46-27-19-13-7-4-10-16-24-43)32(45-26-18-12-6-3-9-15-23-42)31(28-44-25-17-11-5-2-8-14-22-41)47-35(36)40-21-20-30-33(37)38-29-39-34(30)40/h20-24,29,31-32,35H,2-19,25-28H2,1H3,(H2,37,38,39)/t31-,32-,35-,36-/m1/s1
• InChIKey: ASCOYKDSSXVWIV-JPGNECAASA-N
• XLogP: 6.71
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.88
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal?

The IUPAC name of 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal (CID 87785870) is 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal.

What is the SMILES notation for 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal?

The canonical SMILES for 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal is C[C@@]1(OCCCCCCCC=O)[C@H](OCCCCCCCC=O)[C@@H](COCCCCCCCC=O)O[C@H]1n1ccc2c(N)ncnc21.

What is the InChIKey of 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal?

The InChIKey is ASCOYKDSSXVWIV-JPGNECAASA-N. The full InChI is InChI=1S/C36H58N4O7/c1-36(46-27-19-13-7-4-10-16-24-43)32(45-26-18-12-6-3-9-15-23-42)31(28-44-25-17-11-5-2-8-14-22-41)47-35(36)40-21-20-30-33(37)38-29-39-34(30)40/h20-24,29,31-32,35H,2-19,25-28H2,1H3,(H2,37,38,39)/t31-,32-,35-,36-/m1/s1.

What are the key properties of 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal?

8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal has a molecular weight of 658.88 g/mol, XLogP of 6.71, 29 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal is sourced from PubChem (CID 87785870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).