(6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

C20H25ClN2O8PS+ — CID 153342169

IUPAC(6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESC#Cc1cn(C2CC[C@@H](O)O2)c(=O)[nH]c1=S.CC.OCO[P+]1(O)OCc2cc(Cl)ccc2O1
InChIInChI=1S/C10H10N2O3S.C8H9ClO5P.C2H6/c1-2-6-5-12(10(14)11-9(6)16)7-3-4-8(13)15-7;9-7-1-2-8-6(3-7)4-12-15(11,14-8)13-5-10;1-2/h1,5,7-8,13H,3-4H2,(H,11,14,16);1-3,10-11H,4-5H2;1-2H3/q;+1;/t7?,8-;;/m0../s1
InChIKeyCZFUHVYRYPPZMG-AEUOCKLGSA-N
MW519.92 g/mol
LogP3.43
Rot. Bonds3

About (6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

(6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 153342169) has the molecular formula C20H25ClN2O8PS+ and a molecular weight of 519.92 g/mol. Its IUPAC name is (6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name(6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID153342169
Molecular FormulaC20H25ClN2O8PS+
Molecular Weight519.92 g/mol
Exact Mass519.08
IUPAC Name(6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESC#Cc1cn(C2CC[C@@H](O)O2)c(=O)[nH]c1=S.CC.OCO[P+]1(O)OCc2cc(Cl)ccc2O1
InChIInChI=1S/C10H10N2O3S.C8H9ClO5P.C2H6/c1-2-6-5-12(10(14)11-9(6)16)7-3-4-8(13)15-7;9-7-1-2-8-6(3-7)4-12-15(11,14-8)13-5-10;1-2/h1,5,7-8,13H,3-4H2,(H,11,14,16);1-3,10-11H,4-5H2;1-2H3/q;+1;/t7?,8-;;/m0../s1
InChIKeyCZFUHVYRYPPZMG-AEUOCKLGSA-N
XLogP3.43
TPSA135.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.92
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of (6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 153342169) is (6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for (6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for (6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is C#Cc1cn(C2CC[C@@H](O)O2)c(=O)[nH]c1=S.CC.OCO[P+]1(O)OCc2cc(Cl)ccc2O1.
What is the InChIKey of (6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is CZFUHVYRYPPZMG-AEUOCKLGSA-N. The full InChI is InChI=1S/C10H10N2O3S.C8H9ClO5P.C2H6/c1-2-6-5-12(10(14)11-9(6)16)7-3-4-8(13)15-7;9-7-1-2-8-6(3-7)4-12-15(11,14-8)13-5-10;1-2/h1,5,7-8,13H,3-4H2,(H,11,14,16);1-3,10-11H,4-5H2;1-2H3/q;+1;/t7?,8-;;/m0../s1.
What are the key properties of (6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
(6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 519.92 g/mol, XLogP of 3.43, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 153342169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).