3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C31H24N2O9 — CID 101041200

IUPAC3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C1c2ccccc2C(=O)c2cc(CO[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=O)n(C(=O)c4ccccc4)c3=O)ccc21
InChIInChI=1S/C31H24N2O9/c34-15-23-27(38)28(30(42-23)32-13-12-24(35)33(31(32)40)29(39)18-6-2-1-3-7-18)41-16-17-10-11-21-22(14-17)26(37)20-9-5-4-8-19(20)25(21)36/h1-14,23,27-28,30,34,38H,15-16H2/t23-,27-,28-,30-/m1/s1
InChIKeyXKNDLMNXNRLJDE-ABEIZDHXSA-N
MW568.54 g/mol
LogP1.31
Rot. Bonds6

About 3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 101041200) has the molecular formula C31H24N2O9 and a molecular weight of 568.54 g/mol. Its IUPAC name is 3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID101041200
Molecular FormulaC31H24N2O9
Molecular Weight568.54 g/mol
Exact Mass568.15
IUPAC Name3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C1c2ccccc2C(=O)c2cc(CO[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=O)n(C(=O)c4ccccc4)c3=O)ccc21
InChIInChI=1S/C31H24N2O9/c34-15-23-27(38)28(30(42-23)32-13-12-24(35)33(31(32)40)29(39)18-6-2-1-3-7-18)41-16-17-10-11-21-22(14-17)26(37)20-9-5-4-8-19(20)25(21)36/h1-14,23,27-28,30,34,38H,15-16H2/t23-,27-,28-,30-/m1/s1
InChIKeyXKNDLMNXNRLJDE-ABEIZDHXSA-N
XLogP1.31
TPSA154.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 57003307
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 13009885
[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate
CID 100678580
[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 23255466
3-benzoyl-1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171776092
2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate
CID 59154077
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170334053
3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione
CID 10652116
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate
CID 100824102

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 101041200) is 3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=C1c2ccccc2C(=O)c2cc(CO[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=O)n(C(=O)c4ccccc4)c3=O)ccc21.
What is the InChIKey of 3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is XKNDLMNXNRLJDE-ABEIZDHXSA-N. The full InChI is InChI=1S/C31H24N2O9/c34-15-23-27(38)28(30(42-23)32-13-12-24(35)33(31(32)40)29(39)18-6-2-1-3-7-18)41-16-17-10-11-21-22(14-17)26(37)20-9-5-4-8-19(20)25(21)36/h1-14,23,27-28,30,34,38H,15-16H2/t23-,27-,28-,30-/m1/s1.
What are the key properties of 3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 568.54 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101041200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).