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

C51H40N20O10 — CID 173372460

IUPAC1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.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
InChIInChI=1S/4C11H8N4O2.C7H8N4O2/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;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h2*1-6H,(H,12,13)(H,14,17);2*1-5H,(H3,12,13,14,15,16,17);3H,1-2H3,(H,8,9)
InChIKeyXVMSFVMDJMEDGT-UHFFFAOYSA-N
MW1093.01 g/mol
LogP0.98
Rot. Bonds4

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

1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione) (PubChem CID 173372460) has the molecular formula C51H40N20O10 and a molecular weight of 1093.01 g/mol. Its IUPAC name is 1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione).

Molecular Properties

Compound Name1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)
PubChem CID173372460
Molecular FormulaC51H40N20O10
Molecular Weight1093.01 g/mol
Exact Mass1092.32
IUPAC Name1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.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
InChIInChI=1S/4C11H8N4O2.C7H8N4O2/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;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h2*1-6H,(H,12,13)(H,14,17);2*1-5H,(H3,12,13,14,15,16,17);3H,1-2H3,(H,8,9)
InChIKeyXVMSFVMDJMEDGT-UHFFFAOYSA-N
XLogP0.98
TPSA428.56 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.01
LogP ≤ 50.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze 1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)?
The IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione) (CID 173372460) is 1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione).
What is the SMILES notation for 1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)?
The canonical SMILES for 1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione) is Cn1c(=O)c2[nH]cnc2n(C)c1=O.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 1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)?
The InChIKey is XVMSFVMDJMEDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H8N4O2.C7H8N4O2/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;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h2*1-6H,(H,12,13)(H,14,17);2*1-5H,(H3,12,13,14,15,16,17);3H,1-2H3,(H,8,9).
What are the key properties of 1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)?
1,3-dimethyl-7H-purine-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 1093.01 g/mol, XLogP of 0.98, 4 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione) is sourced from PubChem (CID 173372460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).