[3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate

C6H11O18P4-5 — CID 75660880

IUPAC[3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate
SMILESO=P([O-])([O-])OC1C(OP(=O)([O-])O)C(O)C(O)C(OP(=O)([O-])O)C1OP(=O)([O-])O
InChIInChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-5
InChIKeyMRVYFOANPDTYBY-UHFFFAOYSA-I
MW495.03 g/mol
LogP-6.53
Rot. Bonds8

About [3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate

[3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate (PubChem CID 75660880) has the molecular formula C6H11O18P4-5 and a molecular weight of 495.03 g/mol. Its IUPAC name is [3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate.

Molecular Properties

Compound Name[3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate
PubChem CID75660880
Molecular FormulaC6H11O18P4-5
Molecular Weight495.03 g/mol
Exact Mass494.89
IUPAC Name[3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate
SMILESO=P([O-])([O-])OC1C(OP(=O)([O-])O)C(O)C(O)C(OP(=O)([O-])O)C1OP(=O)([O-])O
InChIInChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-5
InChIKeyMRVYFOANPDTYBY-UHFFFAOYSA-I
XLogP-6.53
TPSA321.65 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 5-6.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;[2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 53394554
tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 57347477
nonasodium;[2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonatooxycyclohexyl] phosphate
CID 23609
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236
copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 154586091
[(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 23246906
hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 11038939
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 25203839
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
CID 25203530
octalithium;[(1S,3S,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonatooxycyclohexyl] phosphate
CID 18635272
[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 59824613
tetrasodium;(2,5-dihydroxy-3-phosphonatooxy-4,6-diphosphonooxycyclohexyl) phosphate
CID 172873502

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate?
The IUPAC name of [3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate (CID 75660880) is [3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate.
What is the SMILES notation for [3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate?
The canonical SMILES for [3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate is O=P([O-])([O-])OC1C(OP(=O)([O-])O)C(O)C(O)C(OP(=O)([O-])O)C1OP(=O)([O-])O.
What is the InChIKey of [3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate?
The InChIKey is MRVYFOANPDTYBY-UHFFFAOYSA-I. The full InChI is InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-5.
What are the key properties of [3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate?
[3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate has a molecular weight of 495.03 g/mol, XLogP of -6.53, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate is sourced from PubChem (CID 75660880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).