[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C7H17O12P3 — CID 23390088

IUPAC[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1CC(O)C(O)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1
InChIInChI=1S/C7H17O12P3/c1-5-2-6(8)7(9,3-5)4-17-21(13,14)19-22(15,16)18-20(10,11)12/h5-6,8-9H,2-4H2,1H3,(H,13,14)(H,15,16)(H2,10,11,12)
InChIKeyPTJZRYZIVYKNRA-UHFFFAOYSA-N
MW386.12 g/mol
LogP-0.15
Rot. Bonds7

About [(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 23390088) has the molecular formula C7H17O12P3 and a molecular weight of 386.12 g/mol. Its IUPAC name is [(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID23390088
Molecular FormulaC7H17O12P3
Molecular Weight386.12 g/mol
Exact Mass385.99
IUPAC Name[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1CC(O)C(O)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1
InChIInChI=1S/C7H17O12P3/c1-5-2-6(8)7(9,3-5)4-17-21(13,14)19-22(15,16)18-20(10,11)12/h5-6,8-9H,2-4H2,1H3,(H,13,14)(H,15,16)(H2,10,11,12)
InChIKeyPTJZRYZIVYKNRA-UHFFFAOYSA-N
XLogP-0.15
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.12
LogP ≤ 5-0.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 23390088) is [(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1CC(O)C(O)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1.
What is the InChIKey of [(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is PTJZRYZIVYKNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O12P3/c1-5-2-6(8)7(9,3-5)4-17-21(13,14)19-22(15,16)18-20(10,11)12/h5-6,8-9H,2-4H2,1H3,(H,13,14)(H,15,16)(H2,10,11,12).
What are the key properties of [(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 386.12 g/mol, XLogP of -0.15, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 23390088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).