[(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate

C19H25N5O5 — CID 58777215

About [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate

[(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate (PubChem CID 58777215) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate
• PubChem CID: 58777215
• Molecular Formula: C19H25N5O5
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.19
• IUPAC Name: [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate
• SMILES: C#Cc1cn(C2OC(CO)C(OC(=O)C(N)C(C)C)[C@@]2(C)O)c2ncnc(N)c12
• InChI: InChI=1S/C19H25N5O5/c1-5-10-6-24(16-12(10)15(21)22-8-23-16)18-19(4,27)14(11(7-25)28-18)29-17(26)13(20)9(2)3/h1,6,8-9,11,13-14,18,25,27H,7,20H2,2-4H3,(H2,21,22,23)/t11?,13?,14?,18?,19-/m1/s1
• InChIKey: DHEBBEUQXPJXIB-XEZFJOMXSA-N
• XLogP: -0.47
• TPSA: 158.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	-0.47
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 [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate?

The IUPAC name of [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate (CID 58777215) is [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate?

The canonical SMILES for [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate is C#Cc1cn(C2OC(CO)C(OC(=O)C(N)C(C)C)[C@@]2(C)O)c2ncnc(N)c12.

What is the InChIKey of [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate?

The InChIKey is DHEBBEUQXPJXIB-XEZFJOMXSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-5-10-6-24(16-12(10)15(21)22-8-23-16)18-19(4,27)14(11(7-25)28-18)29-17(26)13(20)9(2)3/h1,6,8-9,11,13-14,18,25,27H,7,20H2,2-4H3,(H2,21,22,23)/t11?,13?,14?,18?,19-/m1/s1.

What are the key properties of [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate?

[(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate has a molecular weight of 403.44 g/mol, XLogP of -0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 58777215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).