bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

H9O22P7 — CID 10283750

IUPACbis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/H9O22P7/c1-23(2,3)17-25(7,8)19-27(11,12)21-29(15,16)22-28(13,14)20-26(9,10)18-24(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H2,1,2,3)(H2,4,5,6)
InChIKeySDADAGAKKDHRAA-UHFFFAOYSA-N
MW577.87 g/mol
LogP-0.23
Rot. Bonds12

About bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 10283750) has the molecular formula H9O22P7 and a molecular weight of 577.87 g/mol. Its IUPAC name is bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Namebis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
PubChem CID10283750
Molecular FormulaH9O22P7
Molecular Weight577.87 g/mol
Exact Mass577.77
IUPAC Namebis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/H9O22P7/c1-23(2,3)17-25(7,8)19-27(11,12)21-29(15,16)22-28(13,14)20-26(9,10)18-24(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H2,1,2,3)(H2,4,5,6)
InChIKeySDADAGAKKDHRAA-UHFFFAOYSA-N
XLogP-0.23
TPSA356.94 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.87
LogP ≤ 5-0.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The IUPAC name of bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate (CID 10283750) is bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The canonical SMILES for bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The InChIKey is SDADAGAKKDHRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/H9O22P7/c1-23(2,3)17-25(7,8)19-27(11,12)21-29(15,16)22-28(13,14)20-26(9,10)18-24(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H2,1,2,3)(H2,4,5,6).
What are the key properties of bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 577.87 g/mol, XLogP of -0.23, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 10283750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).