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

C8H20O16P4 — CID 129040517

IUPAC[(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILESC[C@H]1[C@H](C)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C8H20O16P4/c1-3-4(2)6(22-26(12,13)14)8(24-28(18,19)20)7(23-27(15,16)17)5(3)21-25(9,10)11/h3-8H,1-2H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t3-,4-,5+,6+,7-,8+/m0/s1
InChIKeyIJTMBDFPNSOJIX-RVVFJPCRSA-N
MW496.13 g/mol
LogP-0.82
Rot. Bonds8

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

[(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate (PubChem CID 129040517) has the molecular formula C8H20O16P4 and a molecular weight of 496.13 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
PubChem CID129040517
Molecular FormulaC8H20O16P4
Molecular Weight496.13 g/mol
Exact Mass495.97
IUPAC Name[(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILESC[C@H]1[C@H](C)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C8H20O16P4/c1-3-4(2)6(22-26(12,13)14)8(24-28(18,19)20)7(23-27(15,16)17)5(3)21-25(9,10)11/h3-8H,1-2H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t3-,4-,5+,6+,7-,8+/m0/s1
InChIKeyIJTMBDFPNSOJIX-RVVFJPCRSA-N
XLogP-0.82
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.13
LogP ≤ 5-0.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate (CID 129040517) is [(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate is C[C@H]1[C@H](C)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O.
What is the InChIKey of [(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The InChIKey is IJTMBDFPNSOJIX-RVVFJPCRSA-N. The full InChI is InChI=1S/C8H20O16P4/c1-3-4(2)6(22-26(12,13)14)8(24-28(18,19)20)7(23-27(15,16)17)5(3)21-25(9,10)11/h3-8H,1-2H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t3-,4-,5+,6+,7-,8+/m0/s1.
What are the key properties of [(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
[(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate has a molecular weight of 496.13 g/mol, XLogP of -0.82, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 129040517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).