N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide

C12H14F3N3O6 — CID 170902536

IUPACN-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C12H14F3N3O6/c13-12(14,15)3-7(20)16-6-1-2-18(11(23)17-6)10-9(22)8(21)5(4-19)24-10/h1-2,5,8-10,19,21-22H,3-4H2,(H,16,17,20,23)/t5-,8-,9-,10-/m1/s1
InChIKeyNZHDVESZWODARW-UUOKUNOPSA-N
MW353.25 g/mol
LogP-1.25
Rot. Bonds4

About N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide

N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide (PubChem CID 170902536) has the molecular formula C12H14F3N3O6 and a molecular weight of 353.25 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
PubChem CID170902536
Molecular FormulaC12H14F3N3O6
Molecular Weight353.25 g/mol
Exact Mass353.08
IUPAC NameN-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C12H14F3N3O6/c13-12(14,15)3-7(20)16-6-1-2-18(11(23)17-6)10-9(22)8(21)5(4-19)24-10/h1-2,5,8-10,19,21-22H,3-4H2,(H,16,17,20,23)/t5-,8-,9-,10-/m1/s1
InChIKeyNZHDVESZWODARW-UUOKUNOPSA-N
XLogP-1.25
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate
CID 46876929
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 76806607
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-hydroxybenzamide
CID 53389701

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide (CID 170902536) is N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide?
The InChIKey is NZHDVESZWODARW-UUOKUNOPSA-N. The full InChI is InChI=1S/C12H14F3N3O6/c13-12(14,15)3-7(20)16-6-1-2-18(11(23)17-6)10-9(22)8(21)5(4-19)24-10/h1-2,5,8-10,19,21-22H,3-4H2,(H,16,17,20,23)/t5-,8-,9-,10-/m1/s1.
What are the key properties of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide?
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide has a molecular weight of 353.25 g/mol, XLogP of -1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 170902536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).