[2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate

C27H33N5O7 — CID 157256401

About [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate

[2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate (PubChem CID 157256401) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate.

Molecular Properties

• Compound Name: [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
• PubChem CID: 157256401
• Molecular Formula: C27H33N5O7
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.24
• IUPAC Name: [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
• SMILES: CCC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CC1OC(=O)COC(=O)c1cc(C)c(C)c(C)c1
• InChI: InChI=1S/C27H33N5O7/c1-7-18-19(39-21(33)11-37-26(36)17-8-14(4)16(6)15(5)9-17)10-20(38-18)32-12-28-22-23(32)29-27(31-25(22)35)30-24(34)13(2)3/h8-9,12-13,18-20H,7,10-11H2,1-6H3,(H2,29,30,31,34,35)
• InChIKey: KEEUMAPRIRUEOO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 154.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

The IUPAC name of [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate (CID 157256401) is [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate.

What is the SMILES notation for [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

The canonical SMILES for [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate is CCC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CC1OC(=O)COC(=O)c1cc(C)c(C)c(C)c1.

What is the InChIKey of [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

The InChIKey is KEEUMAPRIRUEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7/c1-7-18-19(39-21(33)11-37-26(36)17-8-14(4)16(6)15(5)9-17)10-20(38-18)32-12-28-22-23(32)29-27(31-25(22)35)30-24(34)13(2)3/h8-9,12-13,18-20H,7,10-11H2,1-6H3,(H2,29,30,31,34,35).

What are the key properties of [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

[2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate has a molecular weight of 539.59 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate is sourced from PubChem (CID 157256401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).