5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C16H17ClN2O6PS+ — CID 153342035

IUPAC5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CCC(CO[P+]3(O)OCc4ccccc4O3)O2)cc1Cl
InChIInChI=1S/C16H16ClN2O6PS/c17-12-7-19(16(27)18-15(12)20)14-6-5-11(24-14)9-23-26(21)22-8-10-3-1-2-4-13(10)25-26/h1-4,7,11,14,21H,5-6,8-9H2/p+1
InChIKeyVRLFDDXEXUDUMR-UHFFFAOYSA-O
MW431.81 g/mol
LogP3.53
Rot. Bonds4

About 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 153342035) has the molecular formula C16H17ClN2O6PS+ and a molecular weight of 431.81 g/mol. Its IUPAC name is 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID153342035
Molecular FormulaC16H17ClN2O6PS+
Molecular Weight431.81 g/mol
Exact Mass431.02
IUPAC Name5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CCC(CO[P+]3(O)OCc4ccccc4O3)O2)cc1Cl
InChIInChI=1S/C16H16ClN2O6PS/c17-12-7-19(16(27)18-15(12)20)14-6-5-11(24-14)9-23-26(21)22-8-10-3-1-2-4-13(10)25-26/h1-4,7,11,14,21H,5-6,8-9H2/p+1
InChIKeyVRLFDDXEXUDUMR-UHFFFAOYSA-O
XLogP3.53
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342383
1-[5-[(2-hydroxy-6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 171528693
9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine
CID 164882292
CID 156804290
CID 156804290
5-chloro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342415
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 156804328
5-chloro-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 156804466
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
[5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium
CID 156803950
CID 171528930
CID 171528930
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 153342035) is 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(C2CCC(CO[P+]3(O)OCc4ccccc4O3)O2)cc1Cl.
What is the InChIKey of 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VRLFDDXEXUDUMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClN2O6PS/c17-12-7-19(16(27)18-15(12)20)14-6-5-11(24-14)9-23-26(21)22-8-10-3-1-2-4-13(10)25-26/h1-4,7,11,14,21H,5-6,8-9H2/p+1.
What are the key properties of 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 431.81 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 153342035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).