[(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid

C25H19N4O5P — CID 132519081

IUPAC[(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid
SMILESO=c1nc2n(-c3ccccc3)c3ccccc3nc-2c(=O)n1Cc1ccc(/C=C/P(=O)(O)O)cc1
InChIInChI=1S/C25H19N4O5P/c30-24-22-23(29(19-6-2-1-3-7-19)21-9-5-4-8-20(21)26-22)27-25(31)28(24)16-18-12-10-17(11-13-18)14-15-35(32,33)34/h1-15H,16H2,(H2,32,33,34)/b15-14+
InChIKeyYFTXKFNMEADFON-CCEZHUSRSA-N
MW486.42 g/mol
LogP3.24
Rot. Bonds5

About [(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid

[(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid (PubChem CID 132519081) has the molecular formula C25H19N4O5P and a molecular weight of 486.42 g/mol. Its IUPAC name is [(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid
PubChem CID132519081
Molecular FormulaC25H19N4O5P
Molecular Weight486.42 g/mol
Exact Mass486.11
IUPAC Name[(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid
SMILESO=c1nc2n(-c3ccccc3)c3ccccc3nc-2c(=O)n1Cc1ccc(/C=C/P(=O)(O)O)cc1
InChIInChI=1S/C25H19N4O5P/c30-24-22-23(29(19-6-2-1-3-7-19)21-9-5-4-8-20(21)26-22)27-25(31)28(24)16-18-12-10-17(11-13-18)14-15-35(32,33)34/h1-15H,16H2,(H2,32,33,34)/b15-14+
InChIKeyYFTXKFNMEADFON-CCEZHUSRSA-N
XLogP3.24
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromopropyl)-10-phenylbenzo[g]pteridine-2,4-dione
CID 10501753
3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione
CID 14873496
3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione
CID 136734332
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
(E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid
CID 58740516
1-benzyl-3-methylquinoxalin-2-one
CID 139051924
2-[2-(4-chlorophenyl)ethenyl]-1-[(4-chlorophenyl)methyl]benzimidazole
CID 3719210
2-[2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 71833929
3-methyl-10-pyridin-3-ylbenzo[g]pteridine-2,4-dione
CID 15192393
2-[4-(1-phenylbenzimidazol-2-yl)phenyl]ethanol
CID 118619438
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 175670593

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid (CID 132519081) is [(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid is O=c1nc2n(-c3ccccc3)c3ccccc3nc-2c(=O)n1Cc1ccc(/C=C/P(=O)(O)O)cc1.
What is the InChIKey of [(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid?
The InChIKey is YFTXKFNMEADFON-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H19N4O5P/c30-24-22-23(29(19-6-2-1-3-7-19)21-9-5-4-8-20(21)26-22)27-25(31)28(24)16-18-12-10-17(11-13-18)14-15-35(32,33)34/h1-15H,16H2,(H2,32,33,34)/b15-14+.
What are the key properties of [(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid?
[(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid has a molecular weight of 486.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid is sourced from PubChem (CID 132519081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).