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

C16H16ClN2O6P — CID 153342374

IUPAC1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2CCC(COP3OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]1
InChIInChI=1S/C16H16ClN2O6P/c17-11-1-3-13-10(7-11)8-22-26(25-13)23-9-12-2-4-15(24-12)19-6-5-14(20)18-16(19)21/h1,3,5-7,12,15H,2,4,8-9H2,(H,18,20,21)
InChIKeyOPWJENPJCKFIAL-UHFFFAOYSA-N
MW398.74 g/mol
LogP2.72
Rot. Bonds4

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

1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 153342374) has the molecular formula C16H16ClN2O6P and a molecular weight of 398.74 g/mol. Its IUPAC name is 1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID153342374
Molecular FormulaC16H16ClN2O6P
Molecular Weight398.74 g/mol
Exact Mass398.04
IUPAC Name1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2CCC(COP3OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]1
InChIInChI=1S/C16H16ClN2O6P/c17-11-1-3-13-10(7-11)8-22-26(25-13)23-9-12-2-4-15(24-12)19-6-5-14(20)18-16(19)21/h1,3,5-7,12,15H,2,4,8-9H2,(H,18,20,21)
InChIKeyOPWJENPJCKFIAL-UHFFFAOYSA-N
XLogP2.72
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 156803937
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171529077
1-[5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 156804061
1-[5-[(6,7,8-trimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 172580678
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
5-chloro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342415
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 153341978
1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 171528756
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 153342374) is 1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn(C2CCC(COP3OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]1.
What is the InChIKey of 1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OPWJENPJCKFIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN2O6P/c17-11-1-3-13-10(7-11)8-22-26(25-13)23-9-12-2-4-15(24-12)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-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 398.74 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 153342374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).