2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol

C12H23O7PS — CID 22894604

IUPAC2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol
SMILESCC1CC(O)C(COP(O)(=S)OC2CC(C)OC2CO)O1
InChIInChI=1S/C12H23O7PS/c1-7-3-9(14)12(18-7)6-16-20(15,21)19-10-4-8(2)17-11(10)5-13/h7-14H,3-6H2,1-2H3,(H,15,21)
InChIKeyXPIWXWQIQNZXBS-UHFFFAOYSA-N
MW342.35 g/mol
LogP0.31
Rot. Bonds6

About 2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol

2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol (PubChem CID 22894604) has the molecular formula C12H23O7PS and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol.

Molecular Properties

Compound Name2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol
PubChem CID22894604
Molecular FormulaC12H23O7PS
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol
SMILESCC1CC(O)C(COP(O)(=S)OC2CC(C)OC2CO)O1
InChIInChI=1S/C12H23O7PS/c1-7-3-9(14)12(18-7)6-16-20(15,21)19-10-4-8(2)17-11(10)5-13/h7-14H,3-6H2,1-2H3,(H,15,21)
InChIKeyXPIWXWQIQNZXBS-UHFFFAOYSA-N
XLogP0.31
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 161101261
CID 161101261
2-[[[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-methyloxolan-3-ol
CID 22894603
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
(2-ethyl-5-methyloxolan-3-yl)oxy-hydroxy-methoxy-sulfanylidene-λ5-phosphane
CID 135224246
CID 161264357
CID 161264357
(2R,3R)-2-[[hydroxy-[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 158822148
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 146033355
1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59011161
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248
(3-ethoxy-5-methyloxolan-2-yl)methanol
CID 59687260

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol?
The IUPAC name of 2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol (CID 22894604) is 2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol.
What is the SMILES notation for 2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol?
The canonical SMILES for 2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol is CC1CC(O)C(COP(O)(=S)OC2CC(C)OC2CO)O1.
What is the InChIKey of 2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol?
The InChIKey is XPIWXWQIQNZXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O7PS/c1-7-3-9(14)12(18-7)6-16-20(15,21)19-10-4-8(2)17-11(10)5-13/h7-14H,3-6H2,1-2H3,(H,15,21).
What are the key properties of 2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol?
2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol has a molecular weight of 342.35 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol is sourced from PubChem (CID 22894604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).