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

C16H15ClN2O7 — CID 168865223

IUPAC1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(Cl)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H15ClN2O7/c17-16(19-7-6-11(21)18-14(19)24)15(25,13(23)10(8-20)26-16)12(22)9-4-2-1-3-5-9/h1-7,10,13,20,23,25H,8H2,(H,18,21,24)/t10-,13-,15-,16+/m1/s1
InChIKeyFSHOZELTBVMPCC-NMFKLSHFSA-N
MW382.76 g/mol
LogP-1.25
Rot. Bonds4

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

1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 168865223) has the molecular formula C16H15ClN2O7 and a molecular weight of 382.76 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID168865223
Molecular FormulaC16H15ClN2O7
Molecular Weight382.76 g/mol
Exact Mass382.06
IUPAC Name1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(Cl)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H15ClN2O7/c17-16(19-7-6-11(21)18-14(19)24)15(25,13(23)10(8-20)26-16)12(22)9-4-2-1-3-5-9/h1-7,10,13,20,23,25H,8H2,(H,18,21,24)/t10-,13-,15-,16+/m1/s1
InChIKeyFSHOZELTBVMPCC-NMFKLSHFSA-N
XLogP-1.25
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.76
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-phenyloxolan-2-yl]pyrimidine-2,4-dione
CID 67021878
2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
CID 118606673
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione
CID 154452202
1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174596840
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-phenylsulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 67735428
2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 123994788
(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674775
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753
1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70535705
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
CID 122386656
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 168865223) is 1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=C(c1ccccc1)[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(Cl)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is FSHOZELTBVMPCC-NMFKLSHFSA-N. The full InChI is InChI=1S/C16H15ClN2O7/c17-16(19-7-6-11(21)18-14(19)24)15(25,13(23)10(8-20)26-16)12(22)9-4-2-1-3-5-9/h1-7,10,13,20,23,25H,8H2,(H,18,21,24)/t10-,13-,15-,16+/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 382.76 g/mol, XLogP of -1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R)-3-benzoyl-2-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 168865223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).