[[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C7H13O12P3-4 — CID 23390087

IUPAC[[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] 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)/p-4
InChIKeyPTJZRYZIVYKNRA-UHFFFAOYSA-J
MW382.09 g/mol
LogP-2.68
Rot. Bonds7

About [[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 23390087) has the molecular formula C7H13O12P3-4 and a molecular weight of 382.09 g/mol. Its IUPAC name is [[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID23390087
Molecular FormulaC7H13O12P3-4
Molecular Weight382.09 g/mol
Exact Mass381.96
IUPAC Name[[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] 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)/p-4
InChIKeyPTJZRYZIVYKNRA-UHFFFAOYSA-J
XLogP-2.68
TPSA211.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.09
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of [[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 23390087) is [[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] 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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is PTJZRYZIVYKNRA-UHFFFAOYSA-J. 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)/p-4.
What are the key properties of [[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
[[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 382.09 g/mol, XLogP of -2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 23390087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).