[4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate

C26H35N5O7 — CID 89048763

About [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate

[4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate (PubChem CID 89048763) has the molecular formula C26H35N5O7 and a molecular weight of 529.59 g/mol. Its IUPAC name is [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate.

Molecular Properties

• Compound Name: [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate
• PubChem CID: 89048763
• Molecular Formula: C26H35N5O7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.25
• IUPAC Name: [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate
• SMILES: CCCCCCCC(=O)Oc1ccc(C[C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC
• InChI: InChI=1S/C26H35N5O7/c1-3-4-5-6-7-8-20(33)37-17-10-9-16(11-18(17)36-2)12-26(23(35)22(34)19(13-32)38-26)31-15-30-21-24(27)28-14-29-25(21)31/h9-11,14-15,19,22-23,32,34-35H,3-8,12-13H2,1-2H3,(H2,27,28,29)/t19-,22-,23-,26-/m1/s1
• InChIKey: DINGDWVYBPCZCV-VJUOEERUSA-N
• XLogP: 1.69
• TPSA: 175.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	1.69
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate?

The IUPAC name of [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate (CID 89048763) is [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate.

What is the SMILES notation for [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate?

The canonical SMILES for [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate is CCCCCCCC(=O)Oc1ccc(C[C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC.

What is the InChIKey of [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate?

The InChIKey is DINGDWVYBPCZCV-VJUOEERUSA-N. The full InChI is InChI=1S/C26H35N5O7/c1-3-4-5-6-7-8-20(33)37-17-10-9-16(11-18(17)36-2)12-26(23(35)22(34)19(13-32)38-26)31-15-30-21-24(27)28-14-29-25(21)31/h9-11,14-15,19,22-23,32,34-35H,3-8,12-13H2,1-2H3,(H2,27,28,29)/t19-,22-,23-,26-/m1/s1.

What are the key properties of [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate?

[4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate has a molecular weight of 529.59 g/mol, XLogP of 1.69, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate is sourced from PubChem (CID 89048763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).