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

C14H16F3N3O7 — CID 123979274

IUPACN-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCC=Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O7/c15-14(16,17)12(25)18-3-1-2-6-4-20(13(26)19-10(6)24)11-9(23)8(22)7(5-21)27-11/h1-2,4,7-9,11,21-23H,3,5H2,(H,18,25)(H,19,24,26)/t7-,8?,9+,11-/m1/s1
InChIKeyDMXZSDJKAIYXMV-IPILIZDMSA-N
MW395.29 g/mol
LogP-2.16
Rot. Bonds5

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

N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 123979274) has the molecular formula C14H16F3N3O7 and a molecular weight of 395.29 g/mol. Its IUPAC name is N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID123979274
Molecular FormulaC14H16F3N3O7
Molecular Weight395.29 g/mol
Exact Mass395.09
IUPAC NameN-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCC=Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O7/c15-14(16,17)12(25)18-3-1-2-6-4-20(13(26)19-10(6)24)11-9(23)8(22)7(5-21)27-11/h1-2,4,7-9,11,21-23H,3,5H2,(H,18,25)(H,19,24,26)/t7-,8?,9+,11-/m1/s1
InChIKeyDMXZSDJKAIYXMV-IPILIZDMSA-N
XLogP-2.16
TPSA153.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 67460675
(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 13205980
2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
CID 171608106
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 70951619
5-[(E)-2-chloroethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6441877
5-[(Z)-2-bromoethenyl]-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 102462626
methyl 3-[1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 123526978
methyl 3-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 71438737
N-[(E)-3-[4-amino-1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 118262447
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 6449933

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide (CID 123979274) is N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide is O=C(NCC=Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O)C(F)(F)F.
What is the InChIKey of N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is DMXZSDJKAIYXMV-IPILIZDMSA-N. The full InChI is InChI=1S/C14H16F3N3O7/c15-14(16,17)12(25)18-3-1-2-6-4-20(13(26)19-10(6)24)11-9(23)8(22)7(5-21)27-11/h1-2,4,7-9,11,21-23H,3,5H2,(H,18,25)(H,19,24,26)/t7-,8?,9+,11-/m1/s1.
What are the key properties of N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide?
N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 395.29 g/mol, XLogP of -2.16, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123979274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).