2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid

C11H14FN3O5 — CID 53379643

IUPAC2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid
SMILES[2H]C([2H])(NC(=O)n1cc(F)c(=O)[nH]c1=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C11H14FN3O5/c12-7-6-15(11(20)14-9(7)18)10(19)13-5-3-1-2-4-8(16)17/h6H,1-5H2,(H,13,19)(H,16,17)(H,14,18,20)/i1D2,2D2,3D2,4D2,5D2
InChIKeyZEPNMXGMZWKESH-YXALHFAPSA-N
MW297.31 g/mol
LogP-0.12
Rot. Bonds6

About 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid

2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid (PubChem CID 53379643) has the molecular formula C11H14FN3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid
PubChem CID53379643
Molecular FormulaC11H14FN3O5
Molecular Weight297.31 g/mol
Exact Mass297.15
IUPAC Name2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid
SMILES[2H]C([2H])(NC(=O)n1cc(F)c(=O)[nH]c1=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C11H14FN3O5/c12-7-6-15(11(20)14-9(7)18)10(19)13-5-3-1-2-4-8(16)17/h6H,1-5H2,(H,13,19)(H,16,17)(H,14,18,20)/i1D2,2D2,3D2,4D2,5D2
InChIKeyZEPNMXGMZWKESH-YXALHFAPSA-N
XLogP-0.12
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid (CID 53379643) is 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid is [2H]C([2H])(NC(=O)n1cc(F)c(=O)[nH]c1=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid?
The InChIKey is ZEPNMXGMZWKESH-YXALHFAPSA-N. The full InChI is InChI=1S/C11H14FN3O5/c12-7-6-15(11(20)14-9(7)18)10(19)13-5-3-1-2-4-8(16)17/h6H,1-5H2,(H,13,19)(H,16,17)(H,14,18,20)/i1D2,2D2,3D2,4D2,5D2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid?
2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 53379643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).