8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C13H16N8O5 — CID 156590643

IUPAC8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(/N=N/c1c(O)n(C)c(=O)n(C)c1=O)N2C
InChIInChI=1S/C13H16N8O5/c1-18-6-7(19(2)12(25)15-8(6)22)14-11(18)17-16-5-9(23)20(3)13(26)21(4)10(5)24/h6-7,23H,1-4H3,(H,15,22,25)/b17-16+
InChIKeySJDIAWSDDMMNPB-WUKNDPDISA-N
MW364.32 g/mol
LogP-1.95
Rot. Bonds1

About 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione

8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 156590643) has the molecular formula C13H16N8O5 and a molecular weight of 364.32 g/mol. Its IUPAC name is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID156590643
Molecular FormulaC13H16N8O5
Molecular Weight364.32 g/mol
Exact Mass364.12
IUPAC Name8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(/N=N/c1c(O)n(C)c(=O)n(C)c1=O)N2C
InChIInChI=1S/C13H16N8O5/c1-18-6-7(19(2)12(25)15-8(6)22)14-11(18)17-16-5-9(23)20(3)13(26)21(4)10(5)24/h6-7,23H,1-4H3,(H,15,22,25)/b17-16+
InChIKeySJDIAWSDDMMNPB-WUKNDPDISA-N
XLogP-1.95
TPSA153.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.32
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 137288191
7-Butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156590432
8-[(4-Hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 156590574
7-(2,3-Dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156591487
7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156593104
8-[(4-Hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 156593238
8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 156593277

Frequently Asked Questions

What is the IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 156590643) is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(/N=N/c1c(O)n(C)c(=O)n(C)c1=O)N2C.
What is the InChIKey of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is SJDIAWSDDMMNPB-WUKNDPDISA-N. The full InChI is InChI=1S/C13H16N8O5/c1-18-6-7(19(2)12(25)15-8(6)22)14-11(18)17-16-5-9(23)20(3)13(26)21(4)10(5)24/h6-7,23H,1-4H3,(H,15,22,25)/b17-16+.
What are the key properties of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 364.32 g/mol, XLogP of -1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156590643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).