[(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

C14H28O10P2S — CID 59408121

IUPAC[(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
SMILESC[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](C)[C@H](C)O[C@@H]2COP(O)(O)=S)O[C@H]1C
InChIInChI=1S/C14H28O10P2S/c1-7-9(3)22-11(13(7)15)5-20-25(16,17)24-14-8(2)10(4)23-12(14)6-21-26(18,19)27/h7-15H,5-6H2,1-4H3,(H,16,17)(H2,18,19,27)/t7-,8-,9-,10-,11+,12+,13-,14-/m0/s1
InChIKeyAOPYBVUGRMPPDI-OPEDVLRTSA-N
MW450.38 g/mol
LogP0.92
Rot. Bonds8

About [(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

[(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 (PubChem CID 59408121) has the molecular formula C14H28O10P2S and a molecular weight of 450.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59408121
Molecular FormulaC14H28O10P2S
Molecular Weight450.38 g/mol
Exact Mass450.09
IUPAC Name[(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
SMILESC[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](C)[C@H](C)O[C@@H]2COP(O)(O)=S)O[C@H]1C
InChIInChI=1S/C14H28O10P2S/c1-7-9(3)22-11(13(7)15)5-20-25(16,17)24-14-8(2)10(4)23-12(14)6-21-26(18,19)27/h7-15H,5-6H2,1-4H3,(H,16,17)(H2,18,19,27)/t7-,8-,9-,10-,11+,12+,13-,14-/m0/s1
InChIKeyAOPYBVUGRMPPDI-OPEDVLRTSA-N
XLogP0.92
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
CID 59408115
[hydroxy-[hydroxy-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid
CID 160945376
[(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,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
(2R,3R)-2-[[hydroxy-[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 158822148
[[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 118562740
[(2R,3S,4S,5S)-3-[[(2R,3S,4S,5S)-3-methoxy-4,5-dimethyloxolan-2-yl]methoxy-methylphosphinothioyl]oxy-4,5-dimethyloxolan-2-yl]methanol
CID 59408106
[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 59914417
[(2R,3S,4S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphinic acid
CID 158256198
(2S,3R,5R)-4-dihydroxyphosphinothioyloxy-2-methyl-5-(propan-2-yloxymethyl)oxolan-3-ol
CID 58584292
[(2R,3S,4R,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140635283

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](C)[C@H](C)O[C@@H]2COP(O)(O)=S)O[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is AOPYBVUGRMPPDI-OPEDVLRTSA-N. The full InChI is InChI=1S/C14H28O10P2S/c1-7-9(3)22-11(13(7)15)5-20-25(16,17)24-14-8(2)10(4)23-12(14)6-21-26(18,19)27/h7-15H,5-6H2,1-4H3,(H,16,17)(H2,18,19,27)/t7-,8-,9-,10-,11+,12+,13-,14-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 450.38 g/mol, XLogP of 0.92, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59408121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).