[(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate

C6H8O18P4-8 — CID 24742076

IUPAC[(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate
SMILESO=P([O-])([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O
InChIInChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3?,4-,5+,6?/m0/s1
InChIKeyCIPFCGZLFXVXBG-FTSGZOCFSA-F
MW492.01 g/mol
LogP-8.42
Rot. Bonds8

About [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate

[(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate (PubChem CID 24742076) has the molecular formula C6H8O18P4-8 and a molecular weight of 492.01 g/mol. Its IUPAC name is [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Name[(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate
PubChem CID24742076
Molecular FormulaC6H8O18P4-8
Molecular Weight492.01 g/mol
Exact Mass491.87
IUPAC Name[(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate
SMILESO=P([O-])([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O
InChIInChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3?,4-,5+,6?/m0/s1
InChIKeyCIPFCGZLFXVXBG-FTSGZOCFSA-F
XLogP-8.42
TPSA330.14 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.01
LogP ≤ 5-8.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate?
The IUPAC name of [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate (CID 24742076) is [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate?
The canonical SMILES for [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate is O=P([O-])([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O.
What is the InChIKey of [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate?
The InChIKey is CIPFCGZLFXVXBG-FTSGZOCFSA-F. The full InChI is InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3?,4-,5+,6?/m0/s1.
What are the key properties of [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate?
[(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate has a molecular weight of 492.01 g/mol, XLogP of -8.42, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 24742076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).