[3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate

C19H21ClFN3O7 — CID 10718680

IUPAC[3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate
SMILESNCC(=O)OCn1c(=O)c(F)cn([C@H]2C[C@H](OCc3ccc(Cl)cc3)[C@@H](CO)O2)c1=O
InChIInChI=1S/C19H21ClFN3O7/c20-12-3-1-11(2-4-12)9-29-14-5-16(31-15(14)8-25)23-7-13(21)18(27)24(19(23)28)10-30-17(26)6-22/h1-4,7,14-16,25H,5-6,8-10,22H2/t14-,15+,16+/m0/s1
InChIKeyZDTQSTVYGCUAGP-ARFHVFGLSA-N
MW457.84 g/mol
LogP0.13
Rot. Bonds8

About [3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate

[3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate (PubChem CID 10718680) has the molecular formula C19H21ClFN3O7 and a molecular weight of 457.84 g/mol. Its IUPAC name is [3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate
PubChem CID10718680
Molecular FormulaC19H21ClFN3O7
Molecular Weight457.84 g/mol
Exact Mass457.11
IUPAC Name[3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate
SMILESNCC(=O)OCn1c(=O)c(F)cn([C@H]2C[C@H](OCc3ccc(Cl)cc3)[C@@H](CO)O2)c1=O
InChIInChI=1S/C19H21ClFN3O7/c20-12-3-1-11(2-4-12)9-29-14-5-16(31-15(14)8-25)23-7-13(21)18(27)24(19(23)28)10-30-17(26)6-22/h1-4,7,14-16,25H,5-6,8-10,22H2/t14-,15+,16+/m0/s1
InChIKeyZDTQSTVYGCUAGP-ARFHVFGLSA-N
XLogP0.13
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
CID 10547467
[3-[(2R,4S,5R)-5-[(4-chlorophenyl)methoxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 10720182
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 67771904
[1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate
CID 67857290
[3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 139606388
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 127028223
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 169068290
5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67846494
3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760580

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate?
The IUPAC name of [3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate (CID 10718680) is [3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate.
What is the SMILES notation for [3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate?
The canonical SMILES for [3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate is NCC(=O)OCn1c(=O)c(F)cn([C@H]2C[C@H](OCc3ccc(Cl)cc3)[C@@H](CO)O2)c1=O.
What is the InChIKey of [3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate?
The InChIKey is ZDTQSTVYGCUAGP-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H21ClFN3O7/c20-12-3-1-11(2-4-12)9-29-14-5-16(31-15(14)8-25)23-7-13(21)18(27)24(19(23)28)10-30-17(26)6-22/h1-4,7,14-16,25H,5-6,8-10,22H2/t14-,15+,16+/m0/s1.
What are the key properties of [3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate?
[3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate has a molecular weight of 457.84 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate is sourced from PubChem (CID 10718680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).