[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C22H20N2O6 — CID 10787600

IUPAC[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc(-c3ccccc3)cnc2=O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C22H20N2O6/c25-18-17(13-29-21(27)15-9-5-2-6-10-15)30-20(19(18)26)24-12-16(11-23-22(24)28)14-7-3-1-4-8-14/h1-12,17-20,25-26H,13H2/t17-,18-,19+,20-/m1/s1
InChIKeyIHHQSXBIYBZCGF-YSTOQKLRSA-N
MW408.41 g/mol
LogP1.39
Rot. Bonds5

About [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 10787600) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID10787600
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc(-c3ccccc3)cnc2=O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C22H20N2O6/c25-18-17(13-29-21(27)15-9-5-2-6-10-15)30-20(19(18)26)24-12-16(11-23-22(24)28)14-7-3-1-4-8-14/h1-12,17-20,25-26H,13H2/t17-,18-,19+,20-/m1/s1
InChIKeyIHHQSXBIYBZCGF-YSTOQKLRSA-N
XLogP1.39
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 175677161
[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10837334
[(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 678090
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate
CID 22792059
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 54550245
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride
CID 22792058
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14135541
[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 10787600) is [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cc(-c3ccccc3)cnc2=O)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is IHHQSXBIYBZCGF-YSTOQKLRSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-18-17(13-29-21(27)15-9-5-2-6-10-15)30-20(19(18)26)24-12-16(11-23-22(24)28)14-7-3-1-4-8-14/h1-12,17-20,25-26H,13H2/t17-,18-,19+,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 408.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10787600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).