1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C16H16ClN2O7P — CID 156804061

IUPAC1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2CCC(COP3(=O)OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]1
InChIInChI=1S/C16H16ClN2O7P/c17-11-1-3-13-10(7-11)8-23-27(22,26-13)24-9-12-2-4-15(25-12)19-6-5-14(20)18-16(19)21/h1,3,5-7,12,15H,2,4,8-9H2,(H,18,20,21)
InChIKeyCKAOVKQALFJUTM-UHFFFAOYSA-N
MW414.74 g/mol
LogP2.60
Rot. Bonds4

About 1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 156804061) has the molecular formula C16H16ClN2O7P and a molecular weight of 414.74 g/mol. Its IUPAC name is 1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID156804061
Molecular FormulaC16H16ClN2O7P
Molecular Weight414.74 g/mol
Exact Mass414.04
IUPAC Name1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2CCC(COP3(=O)OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]1
InChIInChI=1S/C16H16ClN2O7P/c17-11-1-3-13-10(7-11)8-23-27(22,26-13)24-9-12-2-4-15(25-12)19-6-5-14(20)18-16(19)21/h1,3,5-7,12,15H,2,4,8-9H2,(H,18,20,21)
InChIKeyCKAOVKQALFJUTM-UHFFFAOYSA-N
XLogP2.60
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.74
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342374
1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 42612038
1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 157137119
1-[5-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 156803937
1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 23261037
1-[(2R,5S)-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70849208
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171529077
1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-2-deuterio-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 171581089
1-[5-(nitrosomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 144767264
1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 148942048
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 156804061) is 1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn(C2CCC(COP3(=O)OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]1.
What is the InChIKey of 1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CKAOVKQALFJUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN2O7P/c17-11-1-3-13-10(7-11)8-23-27(22,26-13)24-9-12-2-4-15(25-12)19-6-5-14(20)18-16(19)21/h1,3,5-7,12,15H,2,4,8-9H2,(H,18,20,21).
What are the key properties of 1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 414.74 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 156804061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).