[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C21H26N4O6 — CID 75060514

About [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 75060514) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 75060514
• Molecular Formula: C21H26N4O6
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.19
• IUPAC Name: [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: C#CC1(O)C(OC(=O)C(C)C)C(COC(=O)C(C)C)OC1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C21H26N4O6/c1-6-21(28)15(31-19(27)12(4)5)14(9-29-18(26)11(2)3)30-20(21)25-8-7-13-16(22)23-10-24-17(13)25/h1,7-8,10-12,14-15,20,28H,9H2,2-5H3,(H2,22,23,24)
• InChIKey: MKZVABMCWHERHY-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
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 [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 75060514) is [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

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

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

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

The InChIKey is MKZVABMCWHERHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-6-21(28)15(31-19(27)12(4)5)14(9-29-18(26)11(2)3)30-20(21)25-8-7-13-16(22)23-10-24-17(13)25/h1,7-8,10-12,14-15,20,28H,9H2,2-5H3,(H2,22,23,24).

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

[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 430.46 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 75060514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).