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

C22H27N5O7 — CID 89412794

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

[4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate (PubChem CID 89412794) has the molecular formula C22H27N5O7 and a molecular weight of 473.49 g/mol. Its IUPAC name is [4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate.

Molecular Properties

• Compound Name: [4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate
• PubChem CID: 89412794
• Molecular Formula: C22H27N5O7
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.19
• IUPAC Name: [4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate
• SMILES: CCCC(=O)Oc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)C2O)cc1OC
• InChI: InChI=1S/C22H27N5O7/c1-3-4-16(29)33-13-6-5-12(7-14(13)32-2)8-23-20-17-21(25-10-24-20)27(11-26-17)22-19(31)18(30)15(9-28)34-22/h5-7,10-11,15,18-19,22,28,30-31H,3-4,8-9H2,1-2H3,(H,23,24,25)/t15-,18+,19?,22-/m1/s1
• InChIKey: JTKGROQXDPPDGF-IXOLAJPXSA-N
• XLogP: 0.76
• TPSA: 161.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate (CID 89412794) is [4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate.

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

The canonical SMILES for [4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate is CCCC(=O)Oc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)C2O)cc1OC.

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

The InChIKey is JTKGROQXDPPDGF-IXOLAJPXSA-N. The full InChI is InChI=1S/C22H27N5O7/c1-3-4-16(29)33-13-6-5-12(7-14(13)32-2)8-23-20-17-21(25-10-24-20)27(11-26-17)22-19(31)18(30)15(9-28)34-22/h5-7,10-11,15,18-19,22,28,30-31H,3-4,8-9H2,1-2H3,(H,23,24,25)/t15-,18+,19?,22-/m1/s1.

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

[4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate has a molecular weight of 473.49 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate is sourced from PubChem (CID 89412794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).