N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C18H21N3O5 — CID 165030932

IUPACN-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILES[2H]C([2H])([2H])O[C@@H]1[C@H](O)[C@@H](C([2H])([2H])C)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C18H21N3O5/c1-3-12-14(22)15(25-2)17(26-12)21-10-9-13(20-18(21)24)19-16(23)11-7-5-4-6-8-11/h4-10,12,14-15,17,22H,3H2,1-2H3,(H,19,20,23,24)/t12-,14-,15-,17-/m1/s1/i2D3,3D2
InChIKeyDTVNOELNMZVMID-RWYNKWLRSA-N
MW364.41 g/mol
LogP1.18
Rot. Bonds6

About N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 165030932) has the molecular formula C18H21N3O5 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID165030932
Molecular FormulaC18H21N3O5
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC NameN-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILES[2H]C([2H])([2H])O[C@@H]1[C@H](O)[C@@H](C([2H])([2H])C)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C18H21N3O5/c1-3-12-14(22)15(25-2)17(26-12)21-10-9-13(20-18(21)24)19-16(23)11-7-5-4-6-8-11/h4-10,12,14-15,17,22H,3H2,1-2H3,(H,19,20,23,24)/t12-,14-,15-,17-/m1/s1/i2D3,3D2
InChIKeyDTVNOELNMZVMID-RWYNKWLRSA-N
XLogP1.18
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2R,3R,4R,5R)-5-ethyl-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030936
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030937
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 5240352
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
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
[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
CID 166955764
N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 100937051
2-deuterio-N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 141376225
[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
CID 52916570
azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 155167342

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 165030932) is N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is [2H]C([2H])([2H])O[C@@H]1[C@H](O)[C@@H](C([2H])([2H])C)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O.
What is the InChIKey of N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is DTVNOELNMZVMID-RWYNKWLRSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-3-12-14(22)15(25-2)17(26-12)21-10-9-13(20-18(21)24)19-16(23)11-7-5-4-6-8-11/h4-10,12,14-15,17,22H,3H2,1-2H3,(H,19,20,23,24)/t12-,14-,15-,17-/m1/s1/i2D3,3D2.
What are the key properties of N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 364.41 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 165030932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).