[hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate

C7H17O11P3S — CID 59408115

IUPAC[hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
SMILESC[C@@H]1[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O[C@H]1C
InChIInChI=1S/C7H17O11P3S/c1-4-5(2)16-6(7(4)8)3-15-21(14,22)18-20(12,13)17-19(9,10)11/h4-8H,3H2,1-2H3,(H,12,13)(H,14,22)(H2,9,10,11)/t4-,5-,6+,7-,21?/m0/s1
InChIKeyMCIJURKEGHRYCL-CNBCCZGWSA-N
MW402.19 g/mol
LogP0.23
Rot. Bonds7

About [hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate (PubChem CID 59408115) has the molecular formula C7H17O11P3S and a molecular weight of 402.19 g/mol. Its IUPAC name is [hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
PubChem CID59408115
Molecular FormulaC7H17O11P3S
Molecular Weight402.19 g/mol
Exact Mass401.97
IUPAC Name[hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
SMILESC[C@@H]1[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O[C@H]1C
InChIInChI=1S/C7H17O11P3S/c1-4-5(2)16-6(7(4)8)3-15-21(14,22)18-20(12,13)17-19(9,10)11/h4-8H,3H2,1-2H3,(H,12,13)(H,14,22)(H2,9,10,11)/t4-,5-,6+,7-,21?/m0/s1
InChIKeyMCIJURKEGHRYCL-CNBCCZGWSA-N
XLogP0.23
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[hydroxy-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid
CID 160945376
[(2R,3S,4S,5S)-2-(dihydroxyphosphinothioyloxymethyl)-4,5-dimethyloxolan-3-yl] [(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methyl hydrogen phosphate
CID 59408121
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
[[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 118613561
CID 159251594
CID 159251594
[(2R,3S,4R,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140635283
[[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 118152292
[[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 118152295
[(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate
CID 59154052
(2R,3R)-2-[[hydroxy-[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 158822148
[hydroxy-[[(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121428058

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate (CID 59408115) is [hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate is C[C@@H]1[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O[C@H]1C.
What is the InChIKey of [hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate?
The InChIKey is MCIJURKEGHRYCL-CNBCCZGWSA-N. The full InChI is InChI=1S/C7H17O11P3S/c1-4-5(2)16-6(7(4)8)3-15-21(14,22)18-20(12,13)17-19(9,10)11/h4-8H,3H2,1-2H3,(H,12,13)(H,14,22)(H2,9,10,11)/t4-,5-,6+,7-,21?/m0/s1.
What are the key properties of [hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate?
[hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 402.19 g/mol, XLogP of 0.23, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 59408115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).