[4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate

C22H19N3O7 — CID 10873810

IUPAC[4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate
SMILESO=C(Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](O)O2)cc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O7/c26-15-11-17(32-21(15)29)25-12-16(31-20(28)14-9-5-2-6-10-14)18(24-22(25)30)23-19(27)13-7-3-1-4-8-13/h1-10,12,15,17,21,26,29H,11H2,(H,23,24,27,30)/t15-,17+,21-/m0/s1
InChIKeyMEJQVALPNCQECP-XPIZARPCSA-N
MW437.41 g/mol
LogP1.31
Rot. Bonds5

About [4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate

[4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate (PubChem CID 10873810) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is [4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate.

Molecular Properties

Compound Name[4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate
PubChem CID10873810
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Name[4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate
SMILESO=C(Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](O)O2)cc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O7/c26-15-11-17(32-21(15)29)25-12-16(31-20(28)14-9-5-2-6-10-14)18(24-22(25)30)23-19(27)13-7-3-1-4-8-13/h1-10,12,15,17,21,26,29H,11H2,(H,23,24,27,30)/t15-,17+,21-/m0/s1
InChIKeyMEJQVALPNCQECP-XPIZARPCSA-N
XLogP1.31
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide
CID 88873104
N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 70451733
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
[(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041815
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 70645203
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid
CID 67701903
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 10077037
[1-[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 67786438

Frequently Asked Questions

What is the IUPAC name of [4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate?
The IUPAC name of [4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate (CID 10873810) is [4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate.
What is the SMILES notation for [4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate?
The canonical SMILES for [4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate is O=C(Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](O)O2)cc1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate?
The InChIKey is MEJQVALPNCQECP-XPIZARPCSA-N. The full InChI is InChI=1S/C22H19N3O7/c26-15-11-17(32-21(15)29)25-12-16(31-20(28)14-9-5-2-6-10-14)18(24-22(25)30)23-19(27)13-7-3-1-4-8-13/h1-10,12,15,17,21,26,29H,11H2,(H,23,24,27,30)/t15-,17+,21-/m0/s1.
What are the key properties of [4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate?
[4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate has a molecular weight of 437.41 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate is sourced from PubChem (CID 10873810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).