[3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate

C14H18FN2O9P — CID 167574026

IUPAC[3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCn1c(=O)c(F)cn([C@H]2C[C@@H]3OP(=O)(O)OC[C@H]3O2)c1=O
InChIInChI=1S/C14H18FN2O9P/c1-7(2)13(19)23-6-17-12(18)8(15)4-16(14(17)20)11-3-9-10(25-11)5-24-27(21,22)26-9/h4,7,9-11H,3,5-6H2,1-2H3,(H,21,22)/t9-,10+,11+/m0/s1
InChIKeyRALBRKYWHYLSQK-HBNTYKKESA-N
MW408.28 g/mol
LogP0.11
Rot. Bonds4

About [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate

[3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate (PubChem CID 167574026) has the molecular formula C14H18FN2O9P and a molecular weight of 408.28 g/mol. Its IUPAC name is [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate
PubChem CID167574026
Molecular FormulaC14H18FN2O9P
Molecular Weight408.28 g/mol
Exact Mass408.07
IUPAC Name[3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCn1c(=O)c(F)cn([C@H]2C[C@@H]3OP(=O)(O)OC[C@H]3O2)c1=O
InChIInChI=1S/C14H18FN2O9P/c1-7(2)13(19)23-6-17-12(18)8(15)4-16(14(17)20)11-3-9-10(25-11)5-24-27(21,22)26-9/h4,7,9-11H,3,5-6H2,1-2H3,(H,21,22)/t9-,10+,11+/m0/s1
InChIKeyRALBRKYWHYLSQK-HBNTYKKESA-N
XLogP0.11
TPSA135.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
CID 10547467
[3-[(4aR,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate
CID 155279675
[3-[(2R,4S,5R)-5-[(4-chlorophenyl)methoxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 10720182
propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 170116400
1-(2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5-methyl-1,3-diazinane-2,4-dione
CID 45055443
1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione
CID 68662922
[3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate
CID 10718680
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,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 139840723
5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67846494
4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid
CID 69456008

Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate?
The IUPAC name of [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate (CID 167574026) is [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate?
The canonical SMILES for [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCn1c(=O)c(F)cn([C@H]2C[C@@H]3OP(=O)(O)OC[C@H]3O2)c1=O.
What is the InChIKey of [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate?
The InChIKey is RALBRKYWHYLSQK-HBNTYKKESA-N. The full InChI is InChI=1S/C14H18FN2O9P/c1-7(2)13(19)23-6-17-12(18)8(15)4-16(14(17)20)11-3-9-10(25-11)5-24-27(21,22)26-9/h4,7,9-11H,3,5-6H2,1-2H3,(H,21,22)/t9-,10+,11+/m0/s1.
What are the key properties of [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate?
[3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate has a molecular weight of 408.28 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 167574026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).