2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C15H25FN4O7 — CID 67365413

IUPAC2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.NCCCCC(N)C(=O)O
InChIInChI=1S/C9H11FN2O5.C6H14N2O2/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16;7-4-2-1-3-5(8)6(9)10/h2-3,5-6,8,13-14H,1H3,(H,11,15,16);5H,1-4,7-8H2,(H,9,10)/t3-,5-,6-,8-;/m1./s1
InChIKeyONUYIMCFNQQHSY-URXMEGBKSA-N
MW392.38 g/mol
LogP-2.16
Rot. Bonds6

About 2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione

2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 67365413) has the molecular formula C15H25FN4O7 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID67365413
Molecular FormulaC15H25FN4O7
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Name2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.NCCCCC(N)C(=O)O
InChIInChI=1S/C9H11FN2O5.C6H14N2O2/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16;7-4-2-1-3-5(8)6(9)10/h2-3,5-6,8,13-14H,1H3,(H,11,15,16);5H,1-4,7-8H2,(H,9,10)/t3-,5-,6-,8-;/m1./s1
InChIKeyONUYIMCFNQQHSY-URXMEGBKSA-N
XLogP-2.16
TPSA193.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.38
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-aminoacetic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 67362589
1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71315472
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride
CID 18637335
1-[(2R,5R)-5-(dideuteriomethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 71684674
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 160781692
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 57200726
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoate;dihydrochloride
CID 18637341
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl prop-2-enoate
CID 14539818
(2S)-2-[(2R,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetamide
CID 7093307
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione;methane
CID 159058169

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 67365413) is 2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione is C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is ONUYIMCFNQQHSY-URXMEGBKSA-N. The full InChI is InChI=1S/C9H11FN2O5.C6H14N2O2/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16;7-4-2-1-3-5(8)6(9)10/h2-3,5-6,8,13-14H,1H3,(H,11,15,16);5H,1-4,7-8H2,(H,9,10)/t3-,5-,6-,8-;/m1./s1.
What are the key properties of 2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 392.38 g/mol, XLogP of -2.16, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 67365413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).