tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate

C15H27O16P — CID 22137230

IUPACtris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
SMILESO=P(OC1OC(CO)C(O)C1O)(OC1OC(CO)C(O)C1O)OC1OC(CO)C(O)C1O
InChIInChI=1S/C15H27O16P/c16-1-4-7(19)10(22)13(26-4)29-32(25,30-14-11(23)8(20)5(2-17)27-14)31-15-12(24)9(21)6(3-18)28-15/h4-24H,1-3H2
InChIKeyDBRXESFXJTUNRS-UHFFFAOYSA-N
MW494.34 g/mol
LogP-5.54
Rot. Bonds9

About tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate

tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate (PubChem CID 22137230) has the molecular formula C15H27O16P and a molecular weight of 494.34 g/mol. Its IUPAC name is tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate.

Molecular Properties

Compound Nametris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
PubChem CID22137230
Molecular FormulaC15H27O16P
Molecular Weight494.34 g/mol
Exact Mass494.10
IUPAC Nametris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
SMILESO=P(OC1OC(CO)C(O)C1O)(OC1OC(CO)C(O)C1O)OC1OC(CO)C(O)C1O
InChIInChI=1S/C15H27O16P/c16-1-4-7(19)10(22)13(26-4)29-32(25,30-14-11(23)8(20)5(2-17)27-14)31-15-12(24)9(21)6(3-18)28-15/h4-24H,1-3H2
InChIKeyDBRXESFXJTUNRS-UHFFFAOYSA-N
XLogP-5.54
TPSA254.52 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.34
LogP ≤ 5-5.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 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

tris[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67063061
tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 70126079
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate
CID 87650480
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 20849130
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23421196
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 25244208
disodium;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 163203406
disodium;[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67062915

Frequently Asked Questions

What is the IUPAC name of tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate?
The IUPAC name of tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate (CID 22137230) is tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate.
What is the SMILES notation for tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate?
The canonical SMILES for tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate is O=P(OC1OC(CO)C(O)C1O)(OC1OC(CO)C(O)C1O)OC1OC(CO)C(O)C1O.
What is the InChIKey of tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate?
The InChIKey is DBRXESFXJTUNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27O16P/c16-1-4-7(19)10(22)13(26-4)29-32(25,30-14-11(23)8(20)5(2-17)27-14)31-15-12(24)9(21)6(3-18)28-15/h4-24H,1-3H2.
What are the key properties of tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate?
tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate has a molecular weight of 494.34 g/mol, XLogP of -5.54, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate is sourced from PubChem (CID 22137230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).