[[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid

C10H14N2O12P4 — CID 18957679

IUPAC[[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(c1nc2ccccc2nc1C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H14N2O12P4/c13-25(14,15)9(26(16,17)18)7-8(10(27(19,20)21)28(22,23)24)12-6-4-2-1-3-5(6)11-7/h1-4,9-10H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyXDIGIUFXKVARQO-UHFFFAOYSA-N
MW478.12 g/mol
LogP0.34
Rot. Bonds6

About [[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid

[[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid (PubChem CID 18957679) has the molecular formula C10H14N2O12P4 and a molecular weight of 478.12 g/mol. Its IUPAC name is [[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid
PubChem CID18957679
Molecular FormulaC10H14N2O12P4
Molecular Weight478.12 g/mol
Exact Mass477.95
IUPAC Name[[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(c1nc2ccccc2nc1C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H14N2O12P4/c13-25(14,15)9(26(16,17)18)7-8(10(27(19,20)21)28(22,23)24)12-6-4-2-1-3-5(6)11-7/h1-4,9-10H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyXDIGIUFXKVARQO-UHFFFAOYSA-N
XLogP0.34
TPSA255.90 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.12
LogP ≤ 50.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid (CID 18957679) is [[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(c1nc2ccccc2nc1C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid?
The InChIKey is XDIGIUFXKVARQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O12P4/c13-25(14,15)9(26(16,17)18)7-8(10(27(19,20)21)28(22,23)24)12-6-4-2-1-3-5(6)11-7/h1-4,9-10H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24).
What are the key properties of [[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid?
[[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid has a molecular weight of 478.12 g/mol, XLogP of 0.34, 6 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 18957679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).