1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione

C20H21ClFN2O9P — CID 129213311

IUPAC1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
SMILESC[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]2C(O[P@@]3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)[C@@]21OCO
InChIInChI=1S/C20H21ClFN2O9P/c1-19(22)17(24-7-5-14(26)23-18(24)27)31-15-16(20(15,19)29-10-25)33-34(28)30-8-6-13(32-34)11-3-2-4-12(21)9-11/h2-5,7,9,13,15-17,25H,6,8,10H2,1H3,(H,23,26,27)/t13-,15+,16?,17+,19-,20-,34-/m0/s1
InChIKeyMAQZRXDGCLTLAA-NAOUEJBDSA-N
MW518.82 g/mol
LogP2.21
Rot. Bonds6

About 1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione

1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione (PubChem CID 129213311) has the molecular formula C20H21ClFN2O9P and a molecular weight of 518.82 g/mol. Its IUPAC name is 1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
PubChem CID129213311
Molecular FormulaC20H21ClFN2O9P
Molecular Weight518.82 g/mol
Exact Mass518.07
IUPAC Name1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
SMILESC[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]2C(O[P@@]3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)[C@@]21OCO
InChIInChI=1S/C20H21ClFN2O9P/c1-19(22)17(24-7-5-14(26)23-18(24)27)31-15-16(20(15,19)29-10-25)33-34(28)30-8-6-13(32-34)11-3-2-4-12(21)9-11/h2-5,7,9,13,15-17,25H,6,8,10H2,1H3,(H,23,26,27)/t13-,15+,16?,17+,19-,20-,34-/m0/s1
InChIKeyMAQZRXDGCLTLAA-NAOUEJBDSA-N
XLogP2.21
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.82
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione (CID 129213311) is 1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione is C[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]2C(O[P@@]3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)[C@@]21OCO.
What is the InChIKey of 1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
The InChIKey is MAQZRXDGCLTLAA-NAOUEJBDSA-N. The full InChI is InChI=1S/C20H21ClFN2O9P/c1-19(22)17(24-7-5-14(26)23-18(24)27)31-15-16(20(15,19)29-10-25)33-34(28)30-8-6-13(32-34)11-3-2-4-12(21)9-11/h2-5,7,9,13,15-17,25H,6,8,10H2,1H3,(H,23,26,27)/t13-,15+,16?,17+,19-,20-,34-/m0/s1.
What are the key properties of 1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione has a molecular weight of 518.82 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4R,5S)-6-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-4-fluoro-5-(hydroxymethoxy)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 129213311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).