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

C16H18N2O6 — CID 46875386

IUPAC3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H18N2O6/c19-9-11-13(21)14(22)15(24-11)17-7-6-12(20)18(16(17)23)8-10-4-2-1-3-5-10/h1-7,11,13-15,19,21-22H,8-9H2/t11-,13-,14-,15?/m1/s1
InChIKeyDBYRVSQCTWOQRS-XIBUKWPUSA-N
MW334.33 g/mol
LogP-1.33
Rot. Bonds4

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

3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 46875386) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID46875386
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H18N2O6/c19-9-11-13(21)14(22)15(24-11)17-7-6-12(20)18(16(17)23)8-10-4-2-1-3-5-10/h1-7,11,13-15,19,21-22H,8-9H2/t11-,13-,14-,15?/m1/s1
InChIKeyDBYRVSQCTWOQRS-XIBUKWPUSA-N
XLogP-1.33
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 46875385
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 10337796
[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 147693255
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(5-phenylfuran-2-yl)methyl]pyrimidine-2,4-dione
CID 134383848
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 142312351
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 10316090
3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 149438020
[[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 148945727
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-fluoro-4-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 142312228

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 46875386) is 3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is DBYRVSQCTWOQRS-XIBUKWPUSA-N. The full InChI is InChI=1S/C16H18N2O6/c19-9-11-13(21)14(22)15(24-11)17-7-6-12(20)18(16(17)23)8-10-4-2-1-3-5-10/h1-7,11,13-15,19,21-22H,8-9H2/t11-,13-,14-,15?/m1/s1.
What are the key properties of 3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 334.33 g/mol, XLogP of -1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 46875386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).