[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid

C20H14NO8P — CID 174824643

IUPAC[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NP(=O)(O)O)cc21
InChIInChI=1S/C20H14NO8P/c22-11-2-5-15-17(8-11)28-18-9-12(23)3-6-16(18)20(15)14-4-1-10(21-30(25,26)27)7-13(14)19(24)29-20/h1-9,22-23H,(H3,21,25,26,27)
InChIKeyGEVGBQNIGKZVCB-UHFFFAOYSA-N
MW427.31 g/mol
LogP3.17
Rot. Bonds2

About [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid

[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid (PubChem CID 174824643) has the molecular formula C20H14NO8P and a molecular weight of 427.31 g/mol. Its IUPAC name is [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid.

Molecular Properties

Compound Name[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
PubChem CID174824643
Molecular FormulaC20H14NO8P
Molecular Weight427.31 g/mol
Exact Mass427.05
IUPAC Name[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NP(=O)(O)O)cc21
InChIInChI=1S/C20H14NO8P/c22-11-2-5-15-17(8-11)28-18-9-12(23)3-6-16(18)20(15)14-4-1-10(21-30(25,26)27)7-13(14)19(24)29-20/h1-9,22-23H,(H3,21,25,26,27)
InChIKeyGEVGBQNIGKZVCB-UHFFFAOYSA-N
XLogP3.17
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide
CID 174917065
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 12994513
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
CID 177203630
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154704217
3',6'-dihydroxy-6-methylsulfanylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 167023672
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982

Frequently Asked Questions

What is the IUPAC name of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid?
The IUPAC name of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid (CID 174824643) is [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid.
What is the SMILES notation for [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid?
The canonical SMILES for [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NP(=O)(O)O)cc21.
What is the InChIKey of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid?
The InChIKey is GEVGBQNIGKZVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14NO8P/c22-11-2-5-15-17(8-11)28-18-9-12(23)3-6-16(18)20(15)14-4-1-10(21-30(25,26)27)7-13(14)19(24)29-20/h1-9,22-23H,(H3,21,25,26,27).
What are the key properties of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid?
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid has a molecular weight of 427.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid is sourced from PubChem (CID 174824643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).