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

C16H17ClN2O6 — CID 46875366

IUPAC3-[(4-chlorophenyl)methyl]-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)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O6/c17-10-3-1-9(2-4-10)7-19-12(21)5-6-18(16(19)24)15-14(23)13(22)11(8-20)25-15/h1-6,11,13-15,20,22-23H,7-8H2/t11-,13-,14-,15?/m1/s1
InChIKeyLGYKVAMHSKFXNW-XIBUKWPUSA-N
MW368.77 g/mol
LogP-0.68
Rot. Bonds4

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

3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 46875366) has the molecular formula C16H17ClN2O6 and a molecular weight of 368.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID46875366
Molecular FormulaC16H17ClN2O6
Molecular Weight368.77 g/mol
Exact Mass368.08
IUPAC Name3-[(4-chlorophenyl)methyl]-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)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O6/c17-10-3-1-9(2-4-10)7-19-12(21)5-6-18(16(19)24)15-14(23)13(22)11(8-20)25-15/h1-6,11,13-15,20,22-23H,7-8H2/t11-,13-,14-,15?/m1/s1
InChIKeyLGYKVAMHSKFXNW-XIBUKWPUSA-N
XLogP-0.68
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 10316090
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 46875385
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 10337796
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 149438020
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione
CID 150353444
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(5-phenylfuran-2-yl)methyl]pyrimidine-2,4-dione
CID 134383848
[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 147693255
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 147585506
3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101004310

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 46875366) is 3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-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)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LGYKVAMHSKFXNW-XIBUKWPUSA-N. The full InChI is InChI=1S/C16H17ClN2O6/c17-10-3-1-9(2-4-10)7-19-12(21)5-6-18(16(19)24)15-14(23)13(22)11(8-20)25-15/h1-6,11,13-15,20,22-23H,7-8H2/t11-,13-,14-,15?/m1/s1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 368.77 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 46875366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).