[(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate

C6H15O24P3S3 — CID 22854643

IUPAC[(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OS(=O)(=O)O)C(OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C6H15O24P3S3/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1?,2-,3+,4+,5-,6?
InChIKeyFMGOTFJOMQSLIP-UYSNGIAKSA-N
MW660.29 g/mol
LogP-4.00
Rot. Bonds12

About [(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate

[(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate (PubChem CID 22854643) has the molecular formula C6H15O24P3S3 and a molecular weight of 660.29 g/mol. Its IUPAC name is [(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate
PubChem CID22854643
Molecular FormulaC6H15O24P3S3
Molecular Weight660.29 g/mol
Exact Mass659.83
IUPAC Name[(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OS(=O)(=O)O)C(OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C6H15O24P3S3/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1?,2-,3+,4+,5-,6?
InChIKeyFMGOTFJOMQSLIP-UYSNGIAKSA-N
XLogP-4.00
TPSA391.08 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.29
LogP ≤ 5-4.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate (CID 22854643) is [(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate is O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OS(=O)(=O)O)C(OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate?
The InChIKey is FMGOTFJOMQSLIP-UYSNGIAKSA-N. The full InChI is InChI=1S/C6H15O24P3S3/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1?,2-,3+,4+,5-,6?.
What are the key properties of [(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate?
[(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate has a molecular weight of 660.29 g/mol, XLogP of -4.00, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 22854643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).