[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C7H17O12P3 — CID 157081438

IUPAC[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C7H17O12P3/c1-2-5-3-6(8)7(17-5)4-16-21(12,13)19-22(14,15)18-20(9,10)11/h5-8H,2-4H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t5-,6?,7+/m0/s1
InChIKeyCSHBHCNBADKTRH-REJBHVJUSA-N
MW386.12 g/mol
LogP0.26
Rot. Bonds8

About [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 157081438) has the molecular formula C7H17O12P3 and a molecular weight of 386.12 g/mol. Its IUPAC name is [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID157081438
Molecular FormulaC7H17O12P3
Molecular Weight386.12 g/mol
Exact Mass385.99
IUPAC Name[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C7H17O12P3/c1-2-5-3-6(8)7(17-5)4-16-21(12,13)19-22(14,15)18-20(9,10)11/h5-8H,2-4H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t5-,6?,7+/m0/s1
InChIKeyCSHBHCNBADKTRH-REJBHVJUSA-N
XLogP0.26
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.12
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 59084172
CID 59084172
CID 147341265
CID 147341265
[[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87534386
CID 161313824
CID 161313824
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[[(2R,3S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138660451
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164978112
[[5-(6-ethylpurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88982690
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 90230879

Frequently Asked Questions

What is the IUPAC name of [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 157081438) is [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is CSHBHCNBADKTRH-REJBHVJUSA-N. The full InChI is InChI=1S/C7H17O12P3/c1-2-5-3-6(8)7(17-5)4-16-21(12,13)19-22(14,15)18-20(9,10)11/h5-8H,2-4H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t5-,6?,7+/m0/s1.
What are the key properties of [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 386.12 g/mol, XLogP of 0.26, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 157081438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).