1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

C19H21N2O6P — CID 101038638

IUPAC1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cc(C)c2c(c1)COP(=O)(C[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIInChI=1S/C19H21N2O6P/c1-11-6-12(2)17-14(7-11)9-25-28(24,27-17)10-15-4-5-16(26-15)21-8-13(3)18(22)20-19(21)23/h4-8,15-16H,9-10H2,1-3H3,(H,20,22,23)/t15-,16+,28?/m0/s1
InChIKeyUCCSJHWOTPHNNZ-WCWIVZKHSA-N
MW404.36 g/mol
LogP2.72
Rot. Bonds3

About 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 101038638) has the molecular formula C19H21N2O6P and a molecular weight of 404.36 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID101038638
Molecular FormulaC19H21N2O6P
Molecular Weight404.36 g/mol
Exact Mass404.11
IUPAC Name1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cc(C)c2c(c1)COP(=O)(C[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIInChI=1S/C19H21N2O6P/c1-11-6-12(2)17-14(7-11)9-25-28(24,27-17)10-15-4-5-16(26-15)21-8-13(3)18(22)20-19(21)23/h4-8,15-16H,9-10H2,1-3H3,(H,20,22,23)/t15-,16+,28?/m0/s1
InChIKeyUCCSJHWOTPHNNZ-WCWIVZKHSA-N
XLogP2.72
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

5-methyl-1-[(2R,5S)-5-[[(2R)-6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 66561661
5-methyl-1-[5-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 23277028
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
1-[(2R,5S)-5-[[(2R)-6-acetyl-8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 25180310
5-methyl-1-[(2R,5R)-5-(2-phosphanylethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 45113936
5-methyl-1-[(2R,5S)-5-(phosphorosooxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 134564739
[acetyloxy-[6-tert-butyl-2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-8-yl]methyl] acetate
CID 25139742
[acetyloxy-[(2R)-8-tert-butyl-2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]methyl] acetate
CID 25139872
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
benzyl 3-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-8-yl]propanoate
CID 11318887
[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 169257154

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (CID 101038638) is 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cc(C)c2c(c1)COP(=O)(C[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2.
What is the InChIKey of 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is UCCSJHWOTPHNNZ-WCWIVZKHSA-N. The full InChI is InChI=1S/C19H21N2O6P/c1-11-6-12(2)17-14(7-11)9-25-28(24,27-17)10-15-4-5-16(26-15)21-8-13(3)18(22)20-19(21)23/h4-8,15-16H,9-10H2,1-3H3,(H,20,22,23)/t15-,16+,28?/m0/s1.
What are the key properties of 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 404.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101038638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).