[2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate

C20H18N4O6 — CID 87496517

About [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate

[2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate (PubChem CID 87496517) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate.

Molecular Properties

• Compound Name: [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate
• PubChem CID: 87496517
• Molecular Formula: C20H18N4O6
• Molecular Weight: 410.39 g/mol
• Exact Mass: 410.12
• IUPAC Name: [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate
• SMILES: C#CC1(OC(=O)c2ccccc2O)C(O)C(CO)OC1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C20H18N4O6/c1-2-20(30-18(28)11-5-3-4-6-13(11)26)15(27)14(9-25)29-19(20)24-8-7-12-16(21)22-10-23-17(12)24/h1,3-8,10,14-15,19,25-27H,9H2,(H2,21,22,23)
• InChIKey: VPCUESLXFSAWOZ-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 152.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.39
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate?

The IUPAC name of [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate (CID 87496517) is [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate.

What is the SMILES notation for [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate?

The canonical SMILES for [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate is C#CC1(OC(=O)c2ccccc2O)C(O)C(CO)OC1n1ccc2c(N)ncnc21.

What is the InChIKey of [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate?

The InChIKey is VPCUESLXFSAWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-2-20(30-18(28)11-5-3-4-6-13(11)26)15(27)14(9-25)29-19(20)24-8-7-12-16(21)22-10-23-17(12)24/h1,3-8,10,14-15,19,25-27H,9H2,(H2,21,22,23).

What are the key properties of [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate?

[2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate has a molecular weight of 410.39 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate is sourced from PubChem (CID 87496517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).