[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate

C35H35N3O9 — CID 20610781

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(COCc2ccccc2)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H35N3O9/c1-24(39)45-23-35(22-43-20-26-12-6-3-7-13-26)31(44-21-27-14-8-4-9-15-27)30(46-25(2)40)33(47-35)38-19-18-29(37-34(38)42)36-32(41)28-16-10-5-11-17-28/h3-19,30-31,33H,20-23H2,1-2H3,(H,36,37,41,42)/t30-,31+,33-,35+/m1/s1
InChIKeyFGTZFCRCILHAIA-XSXQTMOYSA-N
MW641.68 g/mol
LogP4.06
Rot. Bonds13

About [(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate

[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate (PubChem CID 20610781) has the molecular formula C35H35N3O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
PubChem CID20610781
Molecular FormulaC35H35N3O9
Molecular Weight641.68 g/mol
Exact Mass641.24
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(COCc2ccccc2)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H35N3O9/c1-24(39)45-23-35(22-43-20-26-12-6-3-7-13-26)31(44-21-27-14-8-4-9-15-27)30(46-25(2)40)33(47-35)38-19-18-29(37-34(38)42)36-32(41)28-16-10-5-11-17-28/h3-19,30-31,33H,20-23H2,1-2H3,(H,36,37,41,42)/t30-,31+,33-,35+/m1/s1
InChIKeyFGTZFCRCILHAIA-XSXQTMOYSA-N
XLogP4.06
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170167606
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate
CID 11285222
[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
CID 52916570
[(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 71114430
[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 52916449
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate
CID 11629259
[(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate
CID 58602398
N-[1-[(2R,3S,4R,5R)-4-benzyl-3-fluoro-4-hydroxy-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 67439670

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate (CID 20610781) is [(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@]1(COCc2ccccc2)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
The InChIKey is FGTZFCRCILHAIA-XSXQTMOYSA-N. The full InChI is InChI=1S/C35H35N3O9/c1-24(39)45-23-35(22-43-20-26-12-6-3-7-13-26)31(44-21-27-14-8-4-9-15-27)30(46-25(2)40)33(47-35)38-19-18-29(37-34(38)42)36-32(41)28-16-10-5-11-17-28/h3-19,30-31,33H,20-23H2,1-2H3,(H,36,37,41,42)/t30-,31+,33-,35+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate has a molecular weight of 641.68 g/mol, XLogP of 4.06, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 20610781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).