[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

C23H21N2O10PS — CID 11577545

IUPAC[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COP(O)(O)=S)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C23H21N2O10PS/c26-17-11-12-25(23(29)24-17)20-19(35-22(28)15-9-5-2-6-10-15)18(16(33-20)13-32-36(30,31)37)34-21(27)14-7-3-1-4-8-14/h1-12,16,18-20H,13H2,(H,24,26,29)(H2,30,31,37)/t16-,18-,19-,20-/m1/s1
InChIKeyIKLKYSNNEPJJIB-VBSBHUPXSA-N
MW548.47 g/mol
LogP1.11
Rot. Bonds8

About [(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 11577545) has the molecular formula C23H21N2O10PS and a molecular weight of 548.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID11577545
Molecular FormulaC23H21N2O10PS
Molecular Weight548.47 g/mol
Exact Mass548.07
IUPAC Name[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COP(O)(O)=S)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C23H21N2O10PS/c26-17-11-12-25(23(29)24-17)20-19(35-22(28)15-9-5-2-6-10-15)18(16(33-20)13-32-36(30,31)37)34-21(27)14-7-3-1-4-8-14/h1-12,16,18-20H,13H2,(H,24,26,29)(H2,30,31,37)/t16-,18-,19-,20-/m1/s1
InChIKeyIKLKYSNNEPJJIB-VBSBHUPXSA-N
XLogP1.11
TPSA166.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 21059425
benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 58989465
[2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 21059422
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461
[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 10312454
[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate
CID 142801236
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 11577545) is [(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is O=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COP(O)(O)=S)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is IKLKYSNNEPJJIB-VBSBHUPXSA-N. The full InChI is InChI=1S/C23H21N2O10PS/c26-17-11-12-25(23(29)24-17)20-19(35-22(28)15-9-5-2-6-10-15)18(16(33-20)13-32-36(30,31)37)34-21(27)14-7-3-1-4-8-14/h1-12,16,18-20H,13H2,(H,24,26,29)(H2,30,31,37)/t16-,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 548.47 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 11577545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).