5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C16H15Cl3N2O7 — CID 102282282

IUPAC5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(COc2c(Cl)cccc2Cl)c1Cl
InChIInChI=1S/C16H15Cl3N2O7/c17-6-2-1-3-7(18)13(6)27-5-8-10(19)14(25)20-16(26)21(8)15-12(24)11(23)9(4-22)28-15/h1-3,9,11-12,15,22-24H,4-5H2,(H,20,25,26)/t9-,11-,12-,15-/m1/s1
InChIKeyILCIXJRFVOAOKV-SDBHATRESA-N
MW453.66 g/mol
LogP0.69
Rot. Bonds5

About 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 102282282) has the molecular formula C16H15Cl3N2O7 and a molecular weight of 453.66 g/mol. Its IUPAC name is 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID102282282
Molecular FormulaC16H15Cl3N2O7
Molecular Weight453.66 g/mol
Exact Mass451.99
IUPAC Name5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(COc2c(Cl)cccc2Cl)c1Cl
InChIInChI=1S/C16H15Cl3N2O7/c17-6-2-1-3-7(18)13(6)27-5-8-10(19)14(25)20-16(26)21(8)15-12(24)11(23)9(4-22)28-15/h1-3,9,11-12,15,22-24H,4-5H2,(H,20,25,26)/t9-,11-,12-,15-/m1/s1
InChIKeyILCIXJRFVOAOKV-SDBHATRESA-N
XLogP0.69
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.66
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 102282281
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione
CID 23423401
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylthieno[3,2-d]pyrimidine-2,4-dione
CID 10339482
6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
CID 100925599
2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67436350
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbaldehyde
CID 59223240
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione
CID 51349359
3-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125435
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 102282282) is 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(COc2c(Cl)cccc2Cl)c1Cl.
What is the InChIKey of 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ILCIXJRFVOAOKV-SDBHATRESA-N. The full InChI is InChI=1S/C16H15Cl3N2O7/c17-6-2-1-3-7(18)13(6)27-5-8-10(19)14(25)20-16(26)21(8)15-12(24)11(23)9(4-22)28-15/h1-3,9,11-12,15,22-24H,4-5H2,(H,20,25,26)/t9-,11-,12-,15-/m1/s1.
What are the key properties of 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 453.66 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 102282282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).