acridine;7,9-dihydro-3H-purine-2,6,8-trione

C18H13N5O3 — CID 174745524

IUPACacridine;7,9-dihydro-3H-purine-2,6,8-trione
SMILESO=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C13H9N.C5H4N4O3/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-9H;(H4,6,7,8,9,10,11,12)
InChIKeyYVSMNZIUTCPCQE-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.62
Rot. Bonds

About acridine;7,9-dihydro-3H-purine-2,6,8-trione

acridine;7,9-dihydro-3H-purine-2,6,8-trione (PubChem CID 174745524) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is acridine;7,9-dihydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Nameacridine;7,9-dihydro-3H-purine-2,6,8-trione
PubChem CID174745524
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Nameacridine;7,9-dihydro-3H-purine-2,6,8-trione
SMILESO=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C13H9N.C5H4N4O3/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-9H;(H4,6,7,8,9,10,11,12)
InChIKeyYVSMNZIUTCPCQE-UHFFFAOYSA-N
XLogP1.62
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acridine;7,9-dihydro-3H-purine-2,6,8-trione?
The IUPAC name of acridine;7,9-dihydro-3H-purine-2,6,8-trione (CID 174745524) is acridine;7,9-dihydro-3H-purine-2,6,8-trione.
What is the SMILES notation for acridine;7,9-dihydro-3H-purine-2,6,8-trione?
The canonical SMILES for acridine;7,9-dihydro-3H-purine-2,6,8-trione is O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.c1ccc2nc3ccccc3cc2c1.
What is the InChIKey of acridine;7,9-dihydro-3H-purine-2,6,8-trione?
The InChIKey is YVSMNZIUTCPCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C5H4N4O3/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-9H;(H4,6,7,8,9,10,11,12).
What are the key properties of acridine;7,9-dihydro-3H-purine-2,6,8-trione?
acridine;7,9-dihydro-3H-purine-2,6,8-trione has a molecular weight of 347.33 g/mol, XLogP of 1.62, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;7,9-dihydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 174745524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).