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

C31H27N3O8 — CID 154810093

IUPAC[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(O)C(n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H27N3O8/c1-31(39)25(42-28(37)22-15-9-4-10-16-22)23(19-40-27(36)21-13-7-3-8-14-21)41-29(31)34-18-17-24(33-30(34)38)32-26(35)20-11-5-2-6-12-20/h2-18,23,25,29,39H,19H2,1H3,(H,32,33,35,38)/t23-,25-,29?,31+/m1/s1
InChIKeyHDORPKUMVBVUIY-BYARXMEGSA-N
MW569.57 g/mol
LogP3.23
Rot. Bonds8

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

[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 154810093) has the molecular formula C31H27N3O8 and a molecular weight of 569.57 g/mol. Its IUPAC name is [(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
PubChem CID154810093
Molecular FormulaC31H27N3O8
Molecular Weight569.57 g/mol
Exact Mass569.18
IUPAC Name[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(O)C(n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H27N3O8/c1-31(39)25(42-28(37)22-15-9-4-10-16-22)23(19-40-27(36)21-13-7-3-8-14-21)41-29(31)34-18-17-24(33-30(34)38)32-26(35)20-11-5-2-6-12-20/h2-18,23,25,29,39H,19H2,1H3,(H,32,33,35,38)/t23-,25-,29?,31+/m1/s1
InChIKeyHDORPKUMVBVUIY-BYARXMEGSA-N
XLogP3.23
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
[(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
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
[(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,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 16732254
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
CID 11786168
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128
2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoate
CID 163197682
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 67175371
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate (CID 154810093) is [(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(O)C(n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is HDORPKUMVBVUIY-BYARXMEGSA-N. The full InChI is InChI=1S/C31H27N3O8/c1-31(39)25(42-28(37)22-15-9-4-10-16-22)23(19-40-27(36)21-13-7-3-8-14-21)41-29(31)34-18-17-24(33-30(34)38)32-26(35)20-11-5-2-6-12-20/h2-18,23,25,29,39H,19H2,1H3,(H,32,33,35,38)/t23-,25-,29?,31+/m1/s1.
What are the key properties of [(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 569.57 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 154810093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).