1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C23H20N2O8 — CID 54163705

IUPAC1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C23H20N2O8/c26-13-16-22(31,18(28)14-7-3-1-4-8-14)23(32,19(29)15-9-5-2-6-10-15)20(33-16)25-12-11-17(27)24-21(25)30/h1-12,16,20,26,31-32H,13H2,(H,24,27,30)/t16-,20-,22+,23+/m1/s1
InChIKeyOQENSGHAKPTRGF-AVPCASRZSA-N
MW452.42 g/mol
LogP-0.35
Rot. Bonds6

About 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 54163705) has the molecular formula C23H20N2O8 and a molecular weight of 452.42 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID54163705
Molecular FormulaC23H20N2O8
Molecular Weight452.42 g/mol
Exact Mass452.12
IUPAC Name1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C23H20N2O8/c26-13-16-22(31,18(28)14-7-3-1-4-8-14)23(32,19(29)15-9-5-2-6-10-15)20(33-16)25-12-11-17(27)24-21(25)30/h1-12,16,20,26,31-32H,13H2,(H,24,27,30)/t16-,20-,22+,23+/m1/s1
InChIKeyOQENSGHAKPTRGF-AVPCASRZSA-N
XLogP-0.35
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 54163705) is 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=C(c1ccccc1)[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OQENSGHAKPTRGF-AVPCASRZSA-N. The full InChI is InChI=1S/C23H20N2O8/c26-13-16-22(31,18(28)14-7-3-1-4-8-14)23(32,19(29)15-9-5-2-6-10-15)20(33-16)25-12-11-17(27)24-21(25)30/h1-12,16,20,26,31-32H,13H2,(H,24,27,30)/t16-,20-,22+,23+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 452.42 g/mol, XLogP of -0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 54163705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).