bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)

C44H32N16O8 — CID 173375909

IUPACbis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)
SMILESO=c1[nH]c(=O)c2[nH]c(-c3ccccc3)nc2[nH]1.O=c1[nH]c(=O)c2[nH]c(-c3ccccc3)nc2[nH]1.O=c1[nH]c2nc[nH]c2c(=O)n1-c1ccccc1.O=c1[nH]c2nc[nH]c2c(=O)n1-c1ccccc1
InChIInChI=1S/4C11H8N4O2/c2*16-10-8-9(13-6-12-8)14-11(17)15(10)7-4-2-1-3-5-7;2*16-10-7-9(14-11(17)15-10)13-8(12-7)6-4-2-1-3-5-6/h2*1-6H,(H,12,13)(H,14,17);2*1-5H,(H3,12,13,14,15,16,17)
InChIKeyZIOVHDCUQBEFHP-UHFFFAOYSA-N
MW912.84 g/mol
LogP2.02
Rot. Bonds4

About bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)

bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione) (PubChem CID 173375909) has the molecular formula C44H32N16O8 and a molecular weight of 912.84 g/mol. Its IUPAC name is bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione).

Molecular Properties

Compound Namebis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)
PubChem CID173375909
Molecular FormulaC44H32N16O8
Molecular Weight912.84 g/mol
Exact Mass912.26
IUPAC Namebis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)
SMILESO=c1[nH]c(=O)c2[nH]c(-c3ccccc3)nc2[nH]1.O=c1[nH]c(=O)c2[nH]c(-c3ccccc3)nc2[nH]1.O=c1[nH]c2nc[nH]c2c(=O)n1-c1ccccc1.O=c1[nH]c2nc[nH]c2c(=O)n1-c1ccccc1
InChIInChI=1S/4C11H8N4O2/c2*16-10-8-9(13-6-12-8)14-11(17)15(10)7-4-2-1-3-5-7;2*16-10-7-9(14-11(17)15-10)13-8(12-7)6-4-2-1-3-5-6/h2*1-6H,(H,12,13)(H,14,17);2*1-5H,(H3,12,13,14,15,16,17)
InChIKeyZIOVHDCUQBEFHP-UHFFFAOYSA-N
XLogP2.02
TPSA355.88 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.84
LogP ≤ 52.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)?
The IUPAC name of bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione) (CID 173375909) is bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione).
What is the SMILES notation for bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)?
The canonical SMILES for bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione) is O=c1[nH]c(=O)c2[nH]c(-c3ccccc3)nc2[nH]1.O=c1[nH]c(=O)c2[nH]c(-c3ccccc3)nc2[nH]1.O=c1[nH]c2nc[nH]c2c(=O)n1-c1ccccc1.O=c1[nH]c2nc[nH]c2c(=O)n1-c1ccccc1.
What is the InChIKey of bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)?
The InChIKey is ZIOVHDCUQBEFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H8N4O2/c2*16-10-8-9(13-6-12-8)14-11(17)15(10)7-4-2-1-3-5-7;2*16-10-7-9(14-11(17)15-10)13-8(12-7)6-4-2-1-3-5-6/h2*1-6H,(H,12,13)(H,14,17);2*1-5H,(H3,12,13,14,15,16,17).
What are the key properties of bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)?
bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione) has a molecular weight of 912.84 g/mol, XLogP of 2.02, 4 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione) is sourced from PubChem (CID 173375909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).