[4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate

C12H25O11P — CID 20654327

IUPAC[4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate
SMILESCOCC(O)C(O)C(O)COP(=O)(O)OC1C(CO)OC(C)C1O
InChIInChI=1S/C12H25O11P/c1-6-10(16)12(9(3-13)22-6)23-24(18,19)21-5-8(15)11(17)7(14)4-20-2/h6-17H,3-5H2,1-2H3,(H,18,19)
InChIKeyYEKCRGRBFJRYDE-UHFFFAOYSA-N
MW376.30 g/mol
LogP-2.64
Rot. Bonds10

About [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate

[4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate (PubChem CID 20654327) has the molecular formula C12H25O11P and a molecular weight of 376.30 g/mol. Its IUPAC name is [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate.

Molecular Properties

Compound Name[4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate
PubChem CID20654327
Molecular FormulaC12H25O11P
Molecular Weight376.30 g/mol
Exact Mass376.11
IUPAC Name[4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate
SMILESCOCC(O)C(O)C(O)COP(=O)(O)OC1C(CO)OC(C)C1O
InChIInChI=1S/C12H25O11P/c1-6-10(16)12(9(3-13)22-6)23-24(18,19)21-5-8(15)11(17)7(14)4-20-2/h6-17H,3-5H2,1-2H3,(H,18,19)
InChIKeyYEKCRGRBFJRYDE-UHFFFAOYSA-N
XLogP-2.64
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.30
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) 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

[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate
CID 171389955
sodium;5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypentane-1,2,3,4-tetrol;[5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxypentyl] dihydrogen phosphate;[(2R,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,3,4,5-tetrahydroxypentoxy)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(2,3,4,5-tetrahydroxypentoxy)oxolan-3-yl] dihydrogen phosphate;[(2R,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-[hydroxy-[(2R,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxy-5-methoxypentoxy)oxolan-3-yl]oxyphosphoryl]oxypentoxy]oxolan-3-yl] methyl hydrogen phosphate;hydroxide
CID 159290576
[(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate
CID 59148902
CID 88543139
CID 88543139
[(2R,4S,5R)-2-(hydroxymethyl)-4-methyl-5-(2,3,4-trihydroxy-5-methoxypentoxy)oxolan-3-yl]oxy-methylphosphinate
CID 147813320
2,3-dihydroxypropyl [(2S,3S,5R,6S)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl] hydrogen phosphate
CID 91268485
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 175427199
ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid
CID 90887121
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 174866109
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] [(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen phosphate
CID 53242805
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate?
The IUPAC name of [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate (CID 20654327) is [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate.
What is the SMILES notation for [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate?
The canonical SMILES for [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate is COCC(O)C(O)C(O)COP(=O)(O)OC1C(CO)OC(C)C1O.
What is the InChIKey of [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate?
The InChIKey is YEKCRGRBFJRYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O11P/c1-6-10(16)12(9(3-13)22-6)23-24(18,19)21-5-8(15)11(17)7(14)4-20-2/h6-17H,3-5H2,1-2H3,(H,18,19).
What are the key properties of [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate?
[4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate has a molecular weight of 376.30 g/mol, XLogP of -2.64, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate is sourced from PubChem (CID 20654327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).