[(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate

C42H46N2O16 — CID 100961810

IUPAC[(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
SMILESCC(=O)OC[C@H]1O[C@H](CCC/C=C/c2cn([C@H]3C[C@H](OC(=O)c4ccccc4)[C@@H](COC(=O)c4ccccc4)O3)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C42H46N2O16/c1-24(45)53-23-34-37(56-26(3)47)38(57-27(4)48)36(55-25(2)46)31(58-34)19-13-7-12-18-30-21-44(42(52)43-39(30)49)35-20-32(60-41(51)29-16-10-6-11-17-29)33(59-35)22-54-40(50)28-14-8-5-9-15-28/h5-6,8-12,14-18,21,31-38H,7,13,19-20,22-23H2,1-4H3,(H,43,49,52)/b18-12+/t31-,32+,33-,34-,35-,36+,37-,38-/m1/s1
InChIKeyCAVGHCLWBRSLCN-RITRCYEXSA-N
MW834.83 g/mol
LogP3.22
Rot. Bonds16

About [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 100961810) has the molecular formula C42H46N2O16 and a molecular weight of 834.83 g/mol. Its IUPAC name is [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
PubChem CID100961810
Molecular FormulaC42H46N2O16
Molecular Weight834.83 g/mol
Exact Mass834.28
IUPAC Name[(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
SMILESCC(=O)OC[C@H]1O[C@H](CCC/C=C/c2cn([C@H]3C[C@H](OC(=O)c4ccccc4)[C@@H](COC(=O)c4ccccc4)O3)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C42H46N2O16/c1-24(45)53-23-34-37(56-26(3)47)38(57-27(4)48)36(55-25(2)46)31(58-34)19-13-7-12-18-30-21-44(42(52)43-39(30)49)35-20-32(60-41(51)29-16-10-6-11-17-29)33(59-35)22-54-40(50)28-14-8-5-9-15-28/h5-6,8-12,14-18,21,31-38H,7,13,19-20,22-23H2,1-4H3,(H,43,49,52)/b18-12+/t31-,32+,33-,34-,35-,36+,37-,38-/m1/s1
InChIKeyCAVGHCLWBRSLCN-RITRCYEXSA-N
XLogP3.22
TPSA231.12 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.83
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 25287710
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244
[(2R,3S,5S)-5-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 14862428
[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 102155594
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
CID 11366205
CID 11366205
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2S,3R,5S)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170630455
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate (CID 100961810) is [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate is CC(=O)OC[C@H]1O[C@H](CCC/C=C/c2cn([C@H]3C[C@H](OC(=O)c4ccccc4)[C@@H](COC(=O)c4ccccc4)O3)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is CAVGHCLWBRSLCN-RITRCYEXSA-N. The full InChI is InChI=1S/C42H46N2O16/c1-24(45)53-23-34-37(56-26(3)47)38(57-27(4)48)36(55-25(2)46)31(58-34)19-13-7-12-18-30-21-44(42(52)43-39(30)49)35-20-32(60-41(51)29-16-10-6-11-17-29)33(59-35)22-54-40(50)28-14-8-5-9-15-28/h5-6,8-12,14-18,21,31-38H,7,13,19-20,22-23H2,1-4H3,(H,43,49,52)/b18-12+/t31-,32+,33-,34-,35-,36+,37-,38-/m1/s1.
What are the key properties of [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 834.83 g/mol, XLogP of 3.22, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 100961810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).