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

C27H27N2O9P — CID 11318887

IUPACbenzyl 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
SMILESCc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H27N2O9P/c1-18-14-29(27(32)28-26(18)31)23-12-11-22(37-23)17-36-39(33)35-16-21-9-5-8-20(25(21)38-39)10-13-24(30)34-15-19-6-3-2-4-7-19/h2-9,11-12,14,22-23H,10,13,15-17H2,1H3,(H,28,31,32)/t22-,23+,39?/m0/s1
InChIKeyGBYQHFBLLASMDK-CJUNLVLCSA-N
MW554.49 g/mol
LogP3.71
Rot. Bonds9

About 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

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 (PubChem CID 11318887) has the molecular formula C27H27N2O9P and a molecular weight of 554.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID11318887
Molecular FormulaC27H27N2O9P
Molecular Weight554.49 g/mol
Exact Mass554.15
IUPAC Namebenzyl 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
SMILESCc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H27N2O9P/c1-18-14-29(27(32)28-26(18)31)23-12-11-22(37-23)17-36-39(33)35-16-21-9-5-8-20(25(21)38-39)10-13-24(30)34-15-19-6-3-2-4-7-19/h2-9,11-12,14,22-23H,10,13,15-17H2,1H3,(H,28,31,32)/t22-,23+,39?/m0/s1
InChIKeyGBYQHFBLLASMDK-CJUNLVLCSA-N
XLogP3.71
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is GBYQHFBLLASMDK-CJUNLVLCSA-N. The full InChI is InChI=1S/C27H27N2O9P/c1-18-14-29(27(32)28-26(18)31)23-12-11-22(37-23)17-36-39(33)35-16-21-9-5-8-20(25(21)38-39)10-13-24(30)34-15-19-6-3-2-4-7-19/h2-9,11-12,14,22-23H,10,13,15-17H2,1H3,(H,28,31,32)/t22-,23+,39?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 554.49 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11318887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).