1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid

C24H14N4O10S2 — CID 88922723

IUPAC1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid
SMILESO=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc(S(=O)(=O)O)c21.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIInChI=1S/C14H8O8S2.C10H6N4O2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22;15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-6H,(H,17,18,19)(H,20,21,22);1-4H,(H2,12,13,14,15,16)
InChIKeyBWFZVXAHEKIEIM-UHFFFAOYSA-N
MW582.53 g/mol
LogP1.12
Rot. Bonds2

About 1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid

1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid (PubChem CID 88922723) has the molecular formula C24H14N4O10S2 and a molecular weight of 582.53 g/mol. Its IUPAC name is 1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid.

Molecular Properties

Compound Name1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid
PubChem CID88922723
Molecular FormulaC24H14N4O10S2
Molecular Weight582.53 g/mol
Exact Mass582.02
IUPAC Name1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid
SMILESO=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc(S(=O)(=O)O)c21.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIInChI=1S/C14H8O8S2.C10H6N4O2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22;15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-6H,(H,17,18,19)(H,20,21,22);1-4H,(H2,12,13,14,15,16)
InChIKeyBWFZVXAHEKIEIM-UHFFFAOYSA-N
XLogP1.12
TPSA234.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.53
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid?
The IUPAC name of 1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid (CID 88922723) is 1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid.
What is the SMILES notation for 1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid?
The canonical SMILES for 1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid is O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc(S(=O)(=O)O)c21.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1.
What is the InChIKey of 1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid?
The InChIKey is BWFZVXAHEKIEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8S2.C10H6N4O2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22;15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-6H,(H,17,18,19)(H,20,21,22);1-4H,(H2,12,13,14,15,16).
What are the key properties of 1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid?
1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid has a molecular weight of 582.53 g/mol, XLogP of 1.12, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid is sourced from PubChem (CID 88922723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).