tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

C18H33O19P — CID 70126079

IUPACtris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESO=P(OC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)(OC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)OC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H33O19P/c19-1-4-7(22)10(25)13(28)16(32-4)35-38(31,36-17-14(29)11(26)8(23)5(2-20)33-17)37-18-15(30)12(27)9(24)6(3-21)34-18/h4-30H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,18?,38?/m1/s1
InChIKeyIVJLYFLXMGFTLB-PQTNLDROSA-N
MW584.42 g/mol
LogP-7.46
Rot. Bonds9

About tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (PubChem CID 70126079) has the molecular formula C18H33O19P and a molecular weight of 584.42 g/mol. Its IUPAC name is tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

Molecular Properties

Compound Nametris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
PubChem CID70126079
Molecular FormulaC18H33O19P
Molecular Weight584.42 g/mol
Exact Mass584.14
IUPAC Nametris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESO=P(OC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)(OC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)OC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H33O19P/c19-1-4-7(22)10(25)13(28)16(32-4)35-38(31,36-17-14(29)11(26)8(23)5(2-20)33-17)37-18-15(30)12(27)9(24)6(3-21)34-18/h4-30H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,18?,38?/m1/s1
InChIKeyIVJLYFLXMGFTLB-PQTNLDROSA-N
XLogP-7.46
TPSA315.21 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.42
LogP ≤ 5-7.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 22137230
[(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] diphosphono phosphate
CID 87650480
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
[(2R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 134692034
[(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
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855

Frequently Asked Questions

What is the IUPAC name of tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The IUPAC name of tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (CID 70126079) is tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.
What is the SMILES notation for tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The canonical SMILES for tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is O=P(OC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)(OC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)OC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The InChIKey is IVJLYFLXMGFTLB-PQTNLDROSA-N. The full InChI is InChI=1S/C18H33O19P/c19-1-4-7(22)10(25)13(28)16(32-4)35-38(31,36-17-14(29)11(26)8(23)5(2-20)33-17)37-18-15(30)12(27)9(24)6(3-21)34-18/h4-30H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,18?,38?/m1/s1.
What are the key properties of tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate has a molecular weight of 584.42 g/mol, XLogP of -7.46, 9 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 70126079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).