[(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

C26H35N2O10P — CID 88889113

IUPAC[(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESC=C(CC1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1OC(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C26H35N2O10P/c1-6-35-39(32,36-7-2)18(4)15-20-21(38-25(30)19-11-9-8-10-12-19)22(34-14-13-33-5)24(37-20)28-16-17(3)23(29)27-26(28)31/h8-12,16,20-22,24H,4,6-7,13-15H2,1-3,5H3,(H,27,29,31)/t20?,21-,22-,24-/m1/s1
InChIKeyQRBSVFGRTHRRMF-UIIWDNNXSA-N
MW566.54 g/mol
LogP3.17
Rot. Bonds14

About [(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

[(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 88889113) has the molecular formula C26H35N2O10P and a molecular weight of 566.54 g/mol. Its IUPAC name is [(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID88889113
Molecular FormulaC26H35N2O10P
Molecular Weight566.54 g/mol
Exact Mass566.20
IUPAC Name[(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESC=C(CC1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1OC(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C26H35N2O10P/c1-6-35-39(32,36-7-2)18(4)15-20-21(38-25(30)19-11-9-8-10-12-19)22(34-14-13-33-5)24(37-20)28-16-17(3)23(29)27-26(28)31/h8-12,16,20-22,24H,4,6-7,13-15H2,1-3,5H3,(H,27,29,31)/t20?,21-,22-,24-/m1/s1
InChIKeyQRBSVFGRTHRRMF-UIIWDNNXSA-N
XLogP3.17
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 173466834
[(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 122683331
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
4-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167597041
1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88941491
1-[(2R,3R,4R,5R)-5-[(1S)-1-deuterioethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880674
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 122225769
[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 15476981

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 88889113) is [(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is C=C(CC1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1OC(=O)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of [(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is QRBSVFGRTHRRMF-UIIWDNNXSA-N. The full InChI is InChI=1S/C26H35N2O10P/c1-6-35-39(32,36-7-2)18(4)15-20-21(38-25(30)19-11-9-8-10-12-19)22(34-14-13-33-5)24(37-20)28-16-17(3)23(29)27-26(28)31/h8-12,16,20-22,24H,4,6-7,13-15H2,1-3,5H3,(H,27,29,31)/t20?,21-,22-,24-/m1/s1.
What are the key properties of [(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
[(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 566.54 g/mol, XLogP of 3.17, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 88889113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).