[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate

C18H19N3O7 — CID 52916570

IUPAC[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@H](O)CO[C@@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C18H19N3O7/c1-10(22)28-15-14(24)12(23)9-27-17(15)21-8-7-13(20-18(21)26)19-16(25)11-5-3-2-4-6-11/h2-8,12,14-15,17,23-24H,9H2,1H3,(H,19,20,25,26)/t12-,14-,15+,17+/m1/s1
InChIKeyANQLSNYSFATXNP-UTXMOHQDSA-N
MW389.36 g/mol
LogP-0.32
Rot. Bonds4

About [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate

[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 52916570) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID52916570
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@H](O)CO[C@@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C18H19N3O7/c1-10(22)28-15-14(24)12(23)9-27-17(15)21-8-7-13(20-18(21)26)19-16(25)11-5-3-2-4-6-11/h2-8,12,14-15,17,23-24H,9H2,1H3,(H,19,20,25,26)/t12-,14-,15+,17+/m1/s1
InChIKeyANQLSNYSFATXNP-UTXMOHQDSA-N
XLogP-0.32
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 52916449
[2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide
CID 161365836
N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 98067194
[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
CID 166955764
[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate
CID 66804337
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
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)-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-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030932
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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate (CID 52916570) is [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](O)[C@H](O)CO[C@@H]1n1ccc(NC(=O)c2ccccc2)nc1=O.
What is the InChIKey of [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is ANQLSNYSFATXNP-UTXMOHQDSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-10(22)28-15-14(24)12(23)9-27-17(15)21-8-7-13(20-18(21)26)19-16(25)11-5-3-2-4-6-11/h2-8,12,14-15,17,23-24H,9H2,1H3,(H,19,20,25,26)/t12-,14-,15+,17+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate?
[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 389.36 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 52916570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).