(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid

C9H10FN3O6 — CID 66988707

IUPAC(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid
SMILESN[C@H](C(=O)O)C(CC(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H10FN3O6/c10-3-2-13(9(19)12-7(3)16)4(1-5(14)15)6(11)8(17)18/h2,4,6H,1,11H2,(H,14,15)(H,17,18)(H,12,16,19)/t4?,6-/m0/s1
InChIKeyNMVSJYKYXRSNNM-RZKHNPSRSA-N
MW275.19 g/mol
LogP-1.90
Rot. Bonds5

About (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid

(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid (PubChem CID 66988707) has the molecular formula C9H10FN3O6 and a molecular weight of 275.19 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid
PubChem CID66988707
Molecular FormulaC9H10FN3O6
Molecular Weight275.19 g/mol
Exact Mass275.06
IUPAC Name(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid
SMILESN[C@H](C(=O)O)C(CC(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H10FN3O6/c10-3-2-13(9(19)12-7(3)16)4(1-5(14)15)6(11)8(17)18/h2,4,6H,1,11H2,(H,14,15)(H,17,18)(H,12,16,19)/t4?,6-/m0/s1
InChIKeyNMVSJYKYXRSNNM-RZKHNPSRSA-N
XLogP-1.90
TPSA155.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid?
The IUPAC name of (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid (CID 66988707) is (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid?
The canonical SMILES for (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid is N[C@H](C(=O)O)C(CC(=O)O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid?
The InChIKey is NMVSJYKYXRSNNM-RZKHNPSRSA-N. The full InChI is InChI=1S/C9H10FN3O6/c10-3-2-13(9(19)12-7(3)16)4(1-5(14)15)6(11)8(17)18/h2,4,6H,1,11H2,(H,14,15)(H,17,18)(H,12,16,19)/t4?,6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid?
(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid has a molecular weight of 275.19 g/mol, XLogP of -1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid is sourced from PubChem (CID 66988707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).