3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid

C16H23FN4O8 — CID 59043130

IUPAC3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)C2F)c(=O)[nH]c1=O
InChIInChI=1S/C16H23FN4O8/c17-11-12(25)9(6-22)29-15(11)21-5-7(13(26)20-16(21)28)2-1-3-19-14(27)8(18)4-10(23)24/h5,8-9,11-12,15,22,25H,1-4,6,18H2,(H,19,27)(H,23,24)(H,20,26,28)/t8?,9-,11?,12+,15-/m1/s1
InChIKeyHPZCMMKGCRCMAH-RXDSEXONSA-N
MW418.38 g/mol
LogP-3.02
Rot. Bonds9

About 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid

3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid (PubChem CID 59043130) has the molecular formula C16H23FN4O8 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid
PubChem CID59043130
Molecular FormulaC16H23FN4O8
Molecular Weight418.38 g/mol
Exact Mass418.15
IUPAC Name3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)C2F)c(=O)[nH]c1=O
InChIInChI=1S/C16H23FN4O8/c17-11-12(25)9(6-22)29-15(11)21-5-7(13(26)20-16(21)28)2-1-3-19-14(27)8(18)4-10(23)24/h5,8-9,11-12,15,22,25H,1-4,6,18H2,(H,19,27)(H,23,24)(H,20,26,28)/t8?,9-,11?,12+,15-/m1/s1
InChIKeyHPZCMMKGCRCMAH-RXDSEXONSA-N
XLogP-3.02
TPSA196.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 5-3.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid (CID 59043130) is 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)C2F)c(=O)[nH]c1=O.
What is the InChIKey of 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid?
The InChIKey is HPZCMMKGCRCMAH-RXDSEXONSA-N. The full InChI is InChI=1S/C16H23FN4O8/c17-11-12(25)9(6-22)29-15(11)21-5-7(13(26)20-16(21)28)2-1-3-19-14(27)8(18)4-10(23)24/h5,8-9,11-12,15,22,25H,1-4,6,18H2,(H,19,27)(H,23,24)(H,20,26,28)/t8?,9-,11?,12+,15-/m1/s1.
What are the key properties of 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid?
3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid has a molecular weight of 418.38 g/mol, XLogP of -3.02, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 59043130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).