[(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C17H23FN4O7 — CID 164881879

About [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 164881879) has the molecular formula C17H23FN4O7 and a molecular weight of 414.39 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 164881879
• Molecular Formula: C17H23FN4O7
• Molecular Weight: 414.39 g/mol
• Exact Mass: 414.16
• IUPAC Name: [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: C#Cc1cn([C@]2(CO)O[C@](F)(COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]2O)c(=O)nc1N
• InChI: InChI=1S/C17H23FN4O7/c1-4-9-5-22(15(27)21-13(9)20)17(6-23)12(25)11(24)16(18,29-17)7-28-14(26)10(19)8(2)3/h1,5,8,10-12,23-25H,6-7,19H2,2-3H3,(H2,20,21,27)/t10-,11-,12+,16+,17+/m0/s1
• InChIKey: HXELDTMLWFBEQY-MJWVCXPYSA-N
• XLogP: -2.60
• TPSA: 183.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.39
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 164881879) is [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is C#Cc1cn([C@]2(CO)O[C@](F)(COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]2O)c(=O)nc1N.

What is the InChIKey of [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is HXELDTMLWFBEQY-MJWVCXPYSA-N. The full InChI is InChI=1S/C17H23FN4O7/c1-4-9-5-22(15(27)21-13(9)20)17(6-23)12(25)11(24)16(18,29-17)7-28-14(26)10(19)8(2)3/h1,5,8,10-12,23-25H,6-7,19H2,2-3H3,(H2,20,21,27)/t10-,11-,12+,16+,17+/m0/s1.

What are the key properties of [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

[(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 414.39 g/mol, XLogP of -2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 164881879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).