[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C12H24O19P2 — CID 87521416

IUPAC[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OP(=O)(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H24O19P2/c13-1-3(15)5(17)7(19)9(21)11(23)29-33(28,31-32(25,26)27)30-12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2,(H2,25,26,27)/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1
InChIKeyXCFVUTBVBLASOT-VCGUZZPXSA-N
MW534.25 g/mol
LogP-6.84
Rot. Bonds14

About [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 87521416) has the molecular formula C12H24O19P2 and a molecular weight of 534.25 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID87521416
Molecular FormulaC12H24O19P2
Molecular Weight534.25 g/mol
Exact Mass534.04
IUPAC Name[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OP(=O)(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H24O19P2/c13-1-3(15)5(17)7(19)9(21)11(23)29-33(28,31-32(25,26)27)30-12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2,(H2,25,26,27)/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1
InChIKeyXCFVUTBVBLASOT-VCGUZZPXSA-N
XLogP-6.84
TPSA338.73 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.25
LogP ≤ 5-6.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate 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

phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
CID 87139786
[hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87961850
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
phosphono (2R,3S,4R,5R)-6-amino-2,3,4,5-tetrahydroxyhexanoate
CID 87093612
(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
CID 57055187
[(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]-phosphonooxyphosphinic acid
CID 87558180
(2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate
CID 158104006
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 87521416) is [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C(OP(=O)(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is XCFVUTBVBLASOT-VCGUZZPXSA-N. The full InChI is InChI=1S/C12H24O19P2/c13-1-3(15)5(17)7(19)9(21)11(23)29-33(28,31-32(25,26)27)30-12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2,(H2,25,26,27)/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 534.25 g/mol, XLogP of -6.84, 14 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 87521416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).