[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

C31H26FN3O7 — CID 66696293

IUPAC[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESCC1(F)C(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25?,29-,31?/m1/s1
InChIKeyMXEQSUUFNWPUJH-IVEIMHPJSA-N
MW571.56 g/mol
LogP4.20
Rot. Bonds8

About [(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 66696293) has the molecular formula C31H26FN3O7 and a molecular weight of 571.56 g/mol. Its IUPAC name is [(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID66696293
Molecular FormulaC31H26FN3O7
Molecular Weight571.56 g/mol
Exact Mass571.18
IUPAC Name[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESCC1(F)C(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25?,29-,31?/m1/s1
InChIKeyMXEQSUUFNWPUJH-IVEIMHPJSA-N
XLogP4.20
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 154810093
[(2R,3R,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-chloro-4-methyloxolan-2-yl]methyl benzoate
CID 138958270
2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 163197676
2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoate
CID 163197682
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 97487692
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
CID 11786168
N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59203439
[(2S,3S,5S)-3-benzoyloxy-4,4-difluoro-5-[4-[[2-methyl-4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 52917510
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 66696293) is [(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is CC1(F)C(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O.
What is the InChIKey of [(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is MXEQSUUFNWPUJH-IVEIMHPJSA-N. The full InChI is InChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25?,29-,31?/m1/s1.
What are the key properties of [(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 571.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 66696293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).