(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide

C11H12F3N3O6 — CID 51361654

IUPAC(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H12F3N3O6/c12-11(13,14)3-15-8(21)7-5(19)6(20)9(23-7)17-2-1-4(18)16-10(17)22/h1-2,5-7,9,19-20H,3H2,(H,15,21)(H,16,18,22)/t5-,6+,7-,9+/m0/s1
InChIKeyZOOSWDOWHBPSDL-VOQBNFLRSA-N
MW339.23 g/mol
LogP-2.17
Rot. Bonds3

About (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide

(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (PubChem CID 51361654) has the molecular formula C11H12F3N3O6 and a molecular weight of 339.23 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
PubChem CID51361654
Molecular FormulaC11H12F3N3O6
Molecular Weight339.23 g/mol
Exact Mass339.07
IUPAC Name(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H12F3N3O6/c12-11(13,14)3-15-8(21)7-5(19)6(20)9(23-7)17-2-1-4(18)16-10(17)22/h1-2,5-7,9,19-20H,3H2,(H,15,21)(H,16,18,22)/t5-,6+,7-,9+/m0/s1
InChIKeyZOOSWDOWHBPSDL-VOQBNFLRSA-N
XLogP-2.17
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4S,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131877386
2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
CID 59441556
(2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 87466681
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
(2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 91267415
1-[(2R,3R,4S,5S)-5-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 51361656
1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
[2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium
CID 91092008

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (CID 51361654) is (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
The InChIKey is ZOOSWDOWHBPSDL-VOQBNFLRSA-N. The full InChI is InChI=1S/C11H12F3N3O6/c12-11(13,14)3-15-8(21)7-5(19)6(20)9(23-7)17-2-1-4(18)16-10(17)22/h1-2,5-7,9,19-20H,3H2,(H,15,21)(H,16,18,22)/t5-,6+,7-,9+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide has a molecular weight of 339.23 g/mol, XLogP of -2.17, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is sourced from PubChem (CID 51361654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).