ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate

C29H34N6O7 — CID 59460388

About ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate

ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate (PubChem CID 59460388) has the molecular formula C29H34N6O7 and a molecular weight of 578.63 g/mol. Its IUPAC name is ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate
• PubChem CID: 59460388
• Molecular Formula: C29H34N6O7
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.25
• IUPAC Name: ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
• InChI: InChI=1S/C29H34N6O7/c1-2-40-22(37)9-6-12-41-20-13-17(10-11-19(20)18-7-4-3-5-8-18)14-31-29-34-23-26(30)32-16-33-27(23)35(29)28-25(39)24(38)21(15-36)42-28/h3-5,7-8,10-11,13,16,21,24-25,28,36,38-39H,2,6,9,12,14-15H2,1H3,(H,31,34)(H2,30,32,33)/t21-,24-,25-,28-/m1/s1
• InChIKey: DHYHYLAOUDNVKI-VGSCBBJJSA-N
• XLogP: 2.02
• TPSA: 187.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate?

The IUPAC name of ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate (CID 59460388) is ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate.

What is the SMILES notation for ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate?

The canonical SMILES for ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate is CCOC(=O)CCCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1.

What is the InChIKey of ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate?

The InChIKey is DHYHYLAOUDNVKI-VGSCBBJJSA-N. The full InChI is InChI=1S/C29H34N6O7/c1-2-40-22(37)9-6-12-41-20-13-17(10-11-19(20)18-7-4-3-5-8-18)14-31-29-34-23-26(30)32-16-33-27(23)35(29)28-25(39)24(38)21(15-36)42-28/h3-5,7-8,10-11,13,16,21,24-25,28,36,38-39H,2,6,9,12,14-15H2,1H3,(H,31,34)(H2,30,32,33)/t21-,24-,25-,28-/m1/s1.

What are the key properties of ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate?

ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate has a molecular weight of 578.63 g/mol, XLogP of 2.02, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate is sourced from PubChem (CID 59460388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).