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

C17H24FN3O7 — CID 110144774

IUPAC5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H24FN3O7/c1-17(2,6-12(23)24)5-11(22)19-9-3-4-10(14(26)13(9)25)21-7-8(18)15(27)20-16(21)28/h7,9-10,13-14,25-26H,3-6H2,1-2H3,(H,19,22)(H,23,24)(H,20,27,28)/t9-,10-,13-,14-/m1/s1
InChIKeyDKMOWHKAHIUKQF-DMTCVQMQSA-N
MW401.39 g/mol
LogP-0.89
Rot. Bonds6

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

5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110144774) has the molecular formula C17H24FN3O7 and a molecular weight of 401.39 g/mol. Its IUPAC name is 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110144774
Molecular FormulaC17H24FN3O7
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Name5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H24FN3O7/c1-17(2,6-12(23)24)5-11(22)19-9-3-4-10(14(26)13(9)25)21-7-8(18)15(27)20-16(21)28/h7,9-10,13-14,25-26H,3-6H2,1-2H3,(H,19,22)(H,23,24)(H,20,27,28)/t9-,10-,13-,14-/m1/s1
InChIKeyDKMOWHKAHIUKQF-DMTCVQMQSA-N
XLogP-0.89
TPSA161.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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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]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 110144774) is 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-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]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=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]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is DKMOWHKAHIUKQF-DMTCVQMQSA-N. The full InChI is InChI=1S/C17H24FN3O7/c1-17(2,6-12(23)24)5-11(22)19-9-3-4-10(14(26)13(9)25)21-7-8(18)15(27)20-16(21)28/h7,9-10,13-14,25-26H,3-6H2,1-2H3,(H,19,22)(H,23,24)(H,20,27,28)/t9-,10-,13-,14-/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]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 401.39 g/mol, XLogP of -0.89, 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]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110144774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).