5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione

C23H20N4O7 — CID 129098991

IUPAC5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIInChI=1S/C15H10O5.C8H10N4O2/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-7,17-19H;4H,1-3H3
InChIKeyBOTMURCCSRMRQZ-UHFFFAOYSA-N
MW464.43 g/mol
LogP1.55
Rot. Bonds1

About 5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione

5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione (PubChem CID 129098991) has the molecular formula C23H20N4O7 and a molecular weight of 464.43 g/mol. Its IUPAC name is 5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione
PubChem CID129098991
Molecular FormulaC23H20N4O7
Molecular Weight464.43 g/mol
Exact Mass464.13
IUPAC Name5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIInChI=1S/C15H10O5.C8H10N4O2/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-7,17-19H;4H,1-3H3
InChIKeyBOTMURCCSRMRQZ-UHFFFAOYSA-N
XLogP1.55
TPSA152.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

diphenyldiazene;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174845080
5,7-dihydroxy-6-methyl-2-phenylchromen-4-one
CID 11536318
6-amino-5,7-dihydroxy-2-phenylchromen-4-one
CID 11242643
1,3,7-trimethylpurine-2,6-dione
CID 131953138
2-(4-chlorophenyl)-5,6,7-trihydroxychromen-4-one
CID 11426691
sodium;1,3,7-trimethylpurine-2,6-dione;benzoate
CID 23669229
ethane;6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
CID 145053465
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
5,7-dihydroxy-4-oxo-2-phenylchromene-6-carbaldehyde
CID 134156790
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one
CID 167993314

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione (CID 129098991) is 5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12.
What is the InChIKey of 5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is BOTMURCCSRMRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5.C8H10N4O2/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-7,17-19H;4H,1-3H3.
What are the key properties of 5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione?
5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 464.43 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trihydroxy-2-phenylchromen-4-one;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 129098991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).