[(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C6H15O12P3 — CID 91026686

IUPAC[(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C[C@@H](O)C[C@@H](O)C1
InChIInChI=1S/C6H15O12P3/c7-4-1-5(8)3-6(2-4)16-20(12,13)18-21(14,15)17-19(9,10)11/h4-8H,1-3H2,(H,12,13)(H,14,15)(H2,9,10,11)/t4-,5+,6?
InChIKeyRQXFIFYLLLHUCN-XEAPYIEGSA-N
MW372.10 g/mol
LogP-0.40
Rot. Bonds6

About [(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 91026686) has the molecular formula C6H15O12P3 and a molecular weight of 372.10 g/mol. Its IUPAC name is [(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID91026686
Molecular FormulaC6H15O12P3
Molecular Weight372.10 g/mol
Exact Mass371.98
IUPAC Name[(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C[C@@H](O)C[C@@H](O)C1
InChIInChI=1S/C6H15O12P3/c7-4-1-5(8)3-6(2-4)16-20(12,13)18-21(14,15)17-19(9,10)11/h4-8H,1-3H2,(H,12,13)(H,14,15)(H2,9,10,11)/t4-,5+,6?
InChIKeyRQXFIFYLLLHUCN-XEAPYIEGSA-N
XLogP-0.40
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.10
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ins(1,4,5)P3
CID 439456
Inositol Phosphates
CID 107737
1D-myo-inositol 1,4,5-trisphosphate(6-)
CID 21761708
1D-myo-inositol 4,5-bisphosphate
CID 125004
Inositol 1,3,4-trisphosphate
CID 439455
Inositol 1,3-bisphosphate
CID 128419
myo-Inositol-1-phosphate
CID 440194
1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-)
CID 24742076
1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-)
CID 25201333
1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-)
CID 25201642
1D-myo-inositol 1,4-bisphosphate
CID 439444
1D-myo-inositol 1,3,4-trisphosphate(6-)
CID 25201948

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 91026686) is [(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C[C@@H](O)C[C@@H](O)C1.
What is the InChIKey of [(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is RQXFIFYLLLHUCN-XEAPYIEGSA-N. The full InChI is InChI=1S/C6H15O12P3/c7-4-1-5(8)3-6(2-4)16-20(12,13)18-21(14,15)17-19(9,10)11/h4-8H,1-3H2,(H,12,13)(H,14,15)(H2,9,10,11)/t4-,5+,6?.
What are the key properties of [(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 372.10 g/mol, XLogP of -0.40, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 91026686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).