ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N2O8 — CID 10927672

IUPACethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C19H24N2O8/c1-2-28-18(26)11-12(9-6-4-3-5-7-9)20-19(27)21-13(11)17-16(25)15(24)14(23)10(8-22)29-17/h3-7,10,12,14-17,22-25H,2,8H2,1H3,(H2,20,21,27)/t10-,12+,14-,15+,16+,17+/m1/s1
InChIKeyGECCLPIANTZVMB-NKLKBVCSSA-N
MW408.41 g/mol
LogP-1.30
Rot. Bonds5

About ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 10927672) has the molecular formula C19H24N2O8 and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID10927672
Molecular FormulaC19H24N2O8
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Nameethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C19H24N2O8/c1-2-28-18(26)11-12(9-6-4-3-5-7-9)20-19(27)21-13(11)17-16(25)15(24)14(23)10(8-22)29-17/h3-7,10,12,14-17,22-25H,2,8H2,1H3,(H2,20,21,27)/t10-,12+,14-,15+,16+,17+/m1/s1
InChIKeyGECCLPIANTZVMB-NKLKBVCSSA-N
XLogP-1.30
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 5-1.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10919361
ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11029077
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
butyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093845
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636
ethyl (4S)-6-[(2-methoxyethylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665233
ethyl 4-[4-(2-hydroxyethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23928066
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25481776
ethyl (4R)-6-(cyclopentylsulfanylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542841
methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46873148

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 10927672) is ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)N[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GECCLPIANTZVMB-NKLKBVCSSA-N. The full InChI is InChI=1S/C19H24N2O8/c1-2-28-18(26)11-12(9-6-4-3-5-7-9)20-19(27)21-13(11)17-16(25)15(24)14(23)10(8-22)29-17/h3-7,10,12,14-17,22-25H,2,8H2,1H3,(H2,20,21,27)/t10-,12+,14-,15+,16+,17+/m1/s1.
What are the key properties of ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 408.41 g/mol, XLogP of -1.30, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-oxo-4-phenyl-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10927672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).