N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide

C12H14F3N3O7 — CID 87968296

IUPACN-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C12H14F3N3O7/c13-12(14,15)8(22)16-4-11(24)7(21)5(3-19)25-9(11)18-2-1-6(20)17-10(18)23/h1-2,5,7,9,19,21,24H,3-4H2,(H,16,22)(H,17,20,23)/t5-,7-,9-,11-/m1/s1
InChIKeyPKHMSHSCZLIQBL-WUYHKUEXSA-N
MW369.25 g/mol
LogP-2.80
Rot. Bonds4

About N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 87968296) has the molecular formula C12H14F3N3O7 and a molecular weight of 369.25 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID87968296
Molecular FormulaC12H14F3N3O7
Molecular Weight369.25 g/mol
Exact Mass369.08
IUPAC NameN-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C12H14F3N3O7/c13-12(14,15)8(22)16-4-11(24)7(21)5(3-19)25-9(11)18-2-1-6(20)17-10(18)23/h1-2,5,7,9,19,21,24H,3-4H2,(H,16,22)(H,17,20,23)/t5-,7-,9-,11-/m1/s1
InChIKeyPKHMSHSCZLIQBL-WUYHKUEXSA-N
XLogP-2.80
TPSA153.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 5-2.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,3R,4R,5R)-3-(ethoxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16757123
1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609
1-[(4R,6R)-2,2-difluoro-7-hydroxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
CID 162571960
1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 67962113
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449996

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 87968296) is N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide is O=C(NC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)C(F)(F)F.
What is the InChIKey of N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is PKHMSHSCZLIQBL-WUYHKUEXSA-N. The full InChI is InChI=1S/C12H14F3N3O7/c13-12(14,15)8(22)16-4-11(24)7(21)5(3-19)25-9(11)18-2-1-6(20)17-10(18)23/h1-2,5,7,9,19,21,24H,3-4H2,(H,16,22)(H,17,20,23)/t5-,7-,9-,11-/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 369.25 g/mol, XLogP of -2.80, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87968296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).