5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid

C15H20FN3O7 — CID 110144773

IUPAC5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H20FN3O7/c16-7-6-19(15(26)18-14(7)25)9-5-4-8(12(23)13(9)24)17-10(20)2-1-3-11(21)22/h6,8-9,12-13,23-24H,1-5H2,(H,17,20)(H,21,22)(H,18,25,26)/t8-,9-,12-,13-/m1/s1
InChIKeyCFLWQNBAQHCDFM-NRMKKVEVSA-N
MW373.34 g/mol
LogP-1.53
Rot. Bonds6

About 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid

5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid (PubChem CID 110144773) has the molecular formula C15H20FN3O7 and a molecular weight of 373.34 g/mol. Its IUPAC name is 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid
PubChem CID110144773
Molecular FormulaC15H20FN3O7
Molecular Weight373.34 g/mol
Exact Mass373.13
IUPAC Name5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H20FN3O7/c16-7-6-19(15(26)18-14(7)25)9-5-4-8(12(23)13(9)24)17-10(20)2-1-3-11(21)22/h6,8-9,12-13,23-24H,1-5H2,(H,17,20)(H,21,22)(H,18,25,26)/t8-,9-,12-,13-/m1/s1
InChIKeyCFLWQNBAQHCDFM-NRMKKVEVSA-N
XLogP-1.53
TPSA161.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid (CID 110144773) is 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid?
The InChIKey is CFLWQNBAQHCDFM-NRMKKVEVSA-N. The full InChI is InChI=1S/C15H20FN3O7/c16-7-6-19(15(26)18-14(7)25)9-5-4-8(12(23)13(9)24)17-10(20)2-1-3-11(21)22/h6,8-9,12-13,23-24H,1-5H2,(H,17,20)(H,21,22)(H,18,25,26)/t8-,9-,12-,13-/m1/s1.
What are the key properties of 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid?
5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid has a molecular weight of 373.34 g/mol, XLogP of -1.53, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 110144773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).