1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione

C19H21N2O6P — CID 15451393

IUPAC1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
SMILESC=C(CP1(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O1)c1ccccc1
InChIInChI=1S/C19H21N2O6P/c1-12-9-21(19(23)20-18(12)22)17-8-15-16(26-17)10-25-28(24,27-15)11-13(2)14-6-4-3-5-7-14/h3-7,9,15-17H,2,8,10-11H2,1H3,(H,20,22,23)/t15-,16+,17+,28?/m0/s1
InChIKeyKSWLQGUJNWWGMK-ADZFUUTOSA-N
MW404.36 g/mol
LogP2.45
Rot. Bonds4

About 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione

1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 15451393) has the molecular formula C19H21N2O6P and a molecular weight of 404.36 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
PubChem CID15451393
Molecular FormulaC19H21N2O6P
Molecular Weight404.36 g/mol
Exact Mass404.11
IUPAC Name1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
SMILESC=C(CP1(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O1)c1ccccc1
InChIInChI=1S/C19H21N2O6P/c1-12-9-21(19(23)20-18(12)22)17-8-15-16(26-17)10-25-28(24,27-15)11-13(2)14-6-4-3-5-7-14/h3-7,9,15-17H,2,8,10-11H2,1H3,(H,20,22,23)/t15-,16+,17+,28?/m0/s1
InChIKeyKSWLQGUJNWWGMK-ADZFUUTOSA-N
XLogP2.45
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
CID 88579954
1-[(2S,5aR,7R,8aR)-3-ethoxy-3-oxo-2-phenyl-2,5,5a,7,8,8a-hexahydrofuro[3,2-e][1,4,2]dioxaphosphepin-7-yl]-5-methylpyrimidine-2,4-dione
CID 101454848
1-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11046124
ethyl (2R)-4-[[(2S,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 134534447
ethyl (2R)-4-[[(2R,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 150313215
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
1-[(2R,4S,5R)-4-hydroxy-5-[(tritylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54327478
[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
CID 23644479

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione (CID 15451393) is 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione is C=C(CP1(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O1)c1ccccc1.
What is the InChIKey of 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KSWLQGUJNWWGMK-ADZFUUTOSA-N. The full InChI is InChI=1S/C19H21N2O6P/c1-12-9-21(19(23)20-18(12)22)17-8-15-16(26-17)10-25-28(24,27-15)11-13(2)14-6-4-3-5-7-14/h3-7,9,15-17H,2,8,10-11H2,1H3,(H,20,22,23)/t15-,16+,17+,28?/m0/s1.
What are the key properties of 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 404.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 15451393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).