[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

C26H31N2O11P — CID 25139872

IUPAC[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
SMILESCC(=O)OC(OC(C)=O)c1cc2c(c(C(C)(C)C)c1)O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIInChI=1S/C26H31N2O11P/c1-14-11-28(25(32)27-23(14)31)21-8-7-19(38-21)13-35-40(33)34-12-18-9-17(24(36-15(2)29)37-16(3)30)10-20(22(18)39-40)26(4,5)6/h7-11,19,21,24H,12-13H2,1-6H3,(H,27,31,32)/t19-,21+,40+/m0/s1
InChIKeyAHGPZUNKBCFUJS-QQJHYMGLSA-N
MW578.51 g/mol
LogP3.45
Rot. Bonds7

About [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

[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 (PubChem CID 25139872) has the molecular formula C26H31N2O11P and a molecular weight of 578.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID25139872
Molecular FormulaC26H31N2O11P
Molecular Weight578.51 g/mol
Exact Mass578.17
IUPAC Name[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
SMILESCC(=O)OC(OC(C)=O)c1cc2c(c(C(C)(C)C)c1)O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIInChI=1S/C26H31N2O11P/c1-14-11-28(25(32)27-23(14)31)21-8-7-19(38-21)13-35-40(33)34-12-18-9-17(24(36-15(2)29)37-16(3)30)10-20(22(18)39-40)26(4,5)6/h7-11,19,21,24H,12-13H2,1-6H3,(H,27,31,32)/t19-,21+,40+/m0/s1
InChIKeyAHGPZUNKBCFUJS-QQJHYMGLSA-N
XLogP3.45
TPSA161.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[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
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-[5-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 23277028
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
methyl 4-[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]butanoate
CID 24763171
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
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
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
tert-butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 101208050
1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
CID 171581086
[(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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC(OC(C)=O)c1cc2c(c(C(C)(C)C)c1)O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2.
What is the InChIKey of [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?
The InChIKey is AHGPZUNKBCFUJS-QQJHYMGLSA-N. The full InChI is InChI=1S/C26H31N2O11P/c1-14-11-28(25(32)27-23(14)31)21-8-7-19(38-21)13-35-40(33)34-12-18-9-17(24(36-15(2)29)37-16(3)30)10-20(22(18)39-40)26(4,5)6/h7-11,19,21,24H,12-13H2,1-6H3,(H,27,31,32)/t19-,21+,40+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 578.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 25139872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).