[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate

C6H10O14P4 — CID 87621528

IUPAC[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)Oc1ccc(OP(=O)(O)OP(=O)(O)O)cc1
InChIInChI=1S/C6H10O14P4/c7-21(8,9)19-23(13,14)17-5-1-2-6(4-3-5)18-24(15,16)20-22(10,11)12/h1-4H,(H,13,14)(H,15,16)(H2,7,8,9)(H2,10,11,12)
InChIKeyTUWPWESKIYCRMA-UHFFFAOYSA-N
MW430.03 g/mol
LogP0.86
Rot. Bonds8

About [4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate

[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate (PubChem CID 87621528) has the molecular formula C6H10O14P4 and a molecular weight of 430.03 g/mol. Its IUPAC name is [4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate
PubChem CID87621528
Molecular FormulaC6H10O14P4
Molecular Weight430.03 g/mol
Exact Mass429.90
IUPAC Name[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)Oc1ccc(OP(=O)(O)OP(=O)(O)O)cc1
InChIInChI=1S/C6H10O14P4/c7-21(8,9)19-23(13,14)17-5-1-2-6(4-3-5)18-24(15,16)20-22(10,11)12/h1-4H,(H,13,14)(H,15,16)(H2,7,8,9)(H2,10,11,12)
InChIKeyTUWPWESKIYCRMA-UHFFFAOYSA-N
XLogP0.86
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.03
LogP ≤ 50.86
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 [4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate?
The IUPAC name of [4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate (CID 87621528) is [4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate.
What is the SMILES notation for [4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate?
The canonical SMILES for [4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)Oc1ccc(OP(=O)(O)OP(=O)(O)O)cc1.
What is the InChIKey of [4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate?
The InChIKey is TUWPWESKIYCRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O14P4/c7-21(8,9)19-23(13,14)17-5-1-2-6(4-3-5)18-24(15,16)20-22(10,11)12/h1-4H,(H,13,14)(H,15,16)(H2,7,8,9)(H2,10,11,12).
What are the key properties of [4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate?
[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate has a molecular weight of 430.03 g/mol, XLogP of 0.86, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate is sourced from PubChem (CID 87621528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).