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

C19H23N2O7P — CID 101454848

IUPAC1-[(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
SMILESCCOP1(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2O[C@@H]1c1ccccc1
InChIInChI=1S/C19H23N2O7P/c1-3-25-29(24)18(13-7-5-4-6-8-13)28-14-9-16(27-15(14)11-26-29)21-10-12(2)17(22)20-19(21)23/h4-8,10,14-16,18H,3,9,11H2,1-2H3,(H,20,22,23)/t14-,15-,16-,18+,29?/m1/s1
InChIKeySGCZFAAHXOINBE-APMYTRJDSA-N
MW422.37 g/mol
LogP2.48
Rot. Bonds4

About 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

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 (PubChem CID 101454848) has the molecular formula C19H23N2O7P and a molecular weight of 422.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID101454848
Molecular FormulaC19H23N2O7P
Molecular Weight422.37 g/mol
Exact Mass422.12
IUPAC Name1-[(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
SMILESCCOP1(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2O[C@@H]1c1ccccc1
InChIInChI=1S/C19H23N2O7P/c1-3-25-29(24)18(13-7-5-4-6-8-13)28-14-9-16(27-15(14)11-26-29)21-10-12(2)17(22)20-19(21)23/h4-8,10,14-16,18H,3,9,11H2,1-2H3,(H,20,22,23)/t14-,15-,16-,18+,29?/m1/s1
InChIKeySGCZFAAHXOINBE-APMYTRJDSA-N
XLogP2.48
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6R)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 152793612
1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170190666
1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71320817
1-[(2R,4S,5S)-5-ethoxy-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15227901
5-methyl-1-[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl]pyrimidine-2,4-dione
CID 52944921
5-methyl-1-[(2R,4R)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54768279
[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
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP1(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2O[C@@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SGCZFAAHXOINBE-APMYTRJDSA-N. The full InChI is InChI=1S/C19H23N2O7P/c1-3-25-29(24)18(13-7-5-4-6-8-13)28-14-9-16(27-15(14)11-26-29)21-10-12(2)17(22)20-19(21)23/h4-8,10,14-16,18H,3,9,11H2,1-2H3,(H,20,22,23)/t14-,15-,16-,18+,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 422.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101454848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).