[[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C8H16NO11P3 — CID 158089123

IUPAC[[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@H]1C[C@H](O)[C@@](C#N)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1
InChIInChI=1S/C8H16NO11P3/c1-6-2-7(10)8(3-6,4-9)5-18-22(14,15)20-23(16,17)19-21(11,12)13/h6-7,10H,2-3,5H2,1H3,(H,14,15)(H,16,17)(H2,11,12,13)/t6-,7-,8-/m0/s1
InChIKeyVQEQROWVVUMILY-FXQIFTODSA-N
MW395.13 g/mol
LogP0.63
Rot. Bonds7

About [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 158089123) has the molecular formula C8H16NO11P3 and a molecular weight of 395.13 g/mol. Its IUPAC name is [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID158089123
Molecular FormulaC8H16NO11P3
Molecular Weight395.13 g/mol
Exact Mass394.99
IUPAC Name[[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@H]1C[C@H](O)[C@@](C#N)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1
InChIInChI=1S/C8H16NO11P3/c1-6-2-7(10)8(3-6,4-9)5-18-22(14,15)20-23(16,17)19-21(11,12)13/h6-7,10H,2-3,5H2,1H3,(H,14,15)(H,16,17)(H2,11,12,13)/t6-,7-,8-/m0/s1
InChIKeyVQEQROWVVUMILY-FXQIFTODSA-N
XLogP0.63
TPSA203.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.13
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]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

[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23390088
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
CID 147341265
CID 147341265
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
cyanamide;diphosphono hydrogen phosphate
CID 174604017
[hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 87772041
[[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 23390087
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
CID 131848730
CID 131848730
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile
CID 59970295
[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2,3,4-trimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155091388

Frequently Asked Questions

What is the IUPAC name of [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 158089123) is [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@H]1C[C@H](O)[C@@](C#N)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1.
What is the InChIKey of [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is VQEQROWVVUMILY-FXQIFTODSA-N. The full InChI is InChI=1S/C8H16NO11P3/c1-6-2-7(10)8(3-6,4-9)5-18-22(14,15)20-23(16,17)19-21(11,12)13/h6-7,10H,2-3,5H2,1H3,(H,14,15)(H,16,17)(H2,11,12,13)/t6-,7-,8-/m0/s1.
What are the key properties of [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 395.13 g/mol, XLogP of 0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2S,4R)-1-cyano-2-hydroxy-4-methylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 158089123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).