[(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate

C38H34N2O8 — CID 23245628

IUPAC[(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate
SMILESCOC(=O)C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H34N2O8/c1-45-33(42)24-30-31(47-35(40-23-22-32(41)39-37(40)44)34(30)48-36(43)26-14-6-2-7-15-26)25-46-38(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-23,30-31,34-35H,24-25H2,1H3,(H,39,41,44)/t30-,31-,34-,35-/m1/s1
InChIKeyMDNIARXTQXUNJO-NJANNMLCSA-N
MW646.70 g/mol
LogP4.85
Rot. Bonds11

About [(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate

[(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate (PubChem CID 23245628) has the molecular formula C38H34N2O8 and a molecular weight of 646.70 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate
PubChem CID23245628
Molecular FormulaC38H34N2O8
Molecular Weight646.70 g/mol
Exact Mass646.23
IUPAC Name[(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate
SMILESCOC(=O)C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H34N2O8/c1-45-33(42)24-30-31(47-35(40-23-22-32(41)39-37(40)44)34(30)48-36(43)26-14-6-2-7-15-26)25-46-38(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-23,30-31,34-35H,24-25H2,1H3,(H,39,41,44)/t30-,31-,34-,35-/m1/s1
InChIKeyMDNIARXTQXUNJO-NJANNMLCSA-N
XLogP4.85
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.70
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 14703686
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 10794847
[(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
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 12718291
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163284979
[(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
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14161815
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate (CID 23245628) is [(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate is COC(=O)C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate?
The InChIKey is MDNIARXTQXUNJO-NJANNMLCSA-N. The full InChI is InChI=1S/C38H34N2O8/c1-45-33(42)24-30-31(47-35(40-23-22-32(41)39-37(40)44)34(30)48-36(43)26-14-6-2-7-15-26)25-46-38(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-23,30-31,34-35H,24-25H2,1H3,(H,39,41,44)/t30-,31-,34-,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate?
[(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate has a molecular weight of 646.70 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 23245628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).