[5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium

C9H13ClN2O6PS+ — CID 156803950

IUPAC[5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium
SMILESO=c1[nH]c(=S)c(Cl)cn1C1CCC(CO[P+](O)(O)O)O1
InChIInChI=1S/C9H12ClN2O6PS/c10-6-3-12(9(13)11-8(6)20)7-2-1-5(18-7)4-17-19(14,15)16/h3,5,7,14-16H,1-2,4H2/p+1
InChIKeyZXAGVPRDNQEGTE-UHFFFAOYSA-O
MW343.71 g/mol
LogP0.91
Rot. Bonds4

About [5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium

[5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium (PubChem CID 156803950) has the molecular formula C9H13ClN2O6PS+ and a molecular weight of 343.71 g/mol. Its IUPAC name is [5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium.

Molecular Properties

Compound Name[5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium
PubChem CID156803950
Molecular FormulaC9H13ClN2O6PS+
Molecular Weight343.71 g/mol
Exact Mass342.99
IUPAC Name[5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium
SMILESO=c1[nH]c(=S)c(Cl)cn1C1CCC(CO[P+](O)(O)O)O1
InChIInChI=1S/C9H12ClN2O6PS/c10-6-3-12(9(13)11-8(6)20)7-2-1-5(18-7)4-17-19(14,15)16/h3,5,7,14-16H,1-2,4H2/p+1
InChIKeyZXAGVPRDNQEGTE-UHFFFAOYSA-O
XLogP0.91
TPSA116.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.71
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(5-formyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium;methanol
CID 153342401
CID 171528932
CID 171528932
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-dihydroxy-trihydroxyphosphaniumyloxyphosphanium;methanol
CID 171528817
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 125494510
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-diethoxy-hydroxyphosphanium
CID 172580649
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
5-chloro-1-[(2R,5S)-5-[fluoro(hydroxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 69173347
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinous acid
CID 166965850

Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium?
The IUPAC name of [5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium (CID 156803950) is [5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium.
What is the SMILES notation for [5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium?
The canonical SMILES for [5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium is O=c1[nH]c(=S)c(Cl)cn1C1CCC(CO[P+](O)(O)O)O1.
What is the InChIKey of [5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium?
The InChIKey is ZXAGVPRDNQEGTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12ClN2O6PS/c10-6-3-12(9(13)11-8(6)20)7-2-1-5(18-7)4-17-19(14,15)16/h3,5,7,14-16H,1-2,4H2/p+1.
What are the key properties of [5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium?
[5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium has a molecular weight of 343.71 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium is sourced from PubChem (CID 156803950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).