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

C19H24FN5O4 — CID 58732364

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

[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 58732364) has the molecular formula C19H24FN5O4 and a molecular weight of 405.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate
• PubChem CID: 58732364
• Molecular Formula: C19H24FN5O4
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.18
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate
• SMILES: C#Cc1cn([C@@H]2O[C@H](COC(=O)C(N)C(C)C)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12
• InChI: InChI=1S/C19H24FN5O4/c1-5-10-6-25(16-12(10)15(22)23-8-24-16)18-19(4,20)14(26)11(29-18)7-28-17(27)13(21)9(2)3/h1,6,8-9,11,13-14,18,26H,7,21H2,2-4H3,(H2,22,23,24)/t11-,13?,14-,18-,19-/m1/s1
• InChIKey: MFPXILYKFKFFDP-SZVSXMRLSA-N
• XLogP: 0.51
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate (CID 58732364) is [(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate is C#Cc1cn([C@@H]2O[C@H](COC(=O)C(N)C(C)C)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12.

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

The InChIKey is MFPXILYKFKFFDP-SZVSXMRLSA-N. The full InChI is InChI=1S/C19H24FN5O4/c1-5-10-6-25(16-12(10)15(22)23-8-24-16)18-19(4,20)14(26)11(29-18)7-28-17(27)13(21)9(2)3/h1,6,8-9,11,13-14,18,26H,7,21H2,2-4H3,(H2,22,23,24)/t11-,13?,14-,18-,19-/m1/s1.

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

[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 405.43 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 58732364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).