8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

C12H13N8O5+ — CID 137288191

IUPAC8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)=[N+]2C)N(C)C1=O
InChIInChI=1S/C12H12N8O5/c1-18-5-6(19(2)12(25)20(3)9(5)23)13-10(18)17-16-4-7(21)14-11(24)15-8(4)22/h5H,1-3H3,(H2,14,15,21,22,24)/p+1
InChIKeyVNHYCZLMMGPGEJ-UHFFFAOYSA-O
MW349.29 g/mol
LogP-1.84
Rot. Bonds1

About 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 137288191) has the molecular formula C12H13N8O5+ and a molecular weight of 349.29 g/mol. Its IUPAC name is 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
PubChem CID137288191
Molecular FormulaC12H13N8O5+
Molecular Weight349.29 g/mol
Exact Mass349.10
IUPAC Name8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)=[N+]2C)N(C)C1=O
InChIInChI=1S/C12H12N8O5/c1-18-5-6(19(2)12(25)20(3)9(5)23)13-10(18)17-16-4-7(21)14-11(24)15-8(4)22/h5H,1-3H3,(H2,14,15,21,22,24)/p+1
InChIKeyVNHYCZLMMGPGEJ-UHFFFAOYSA-O
XLogP-1.84
TPSA166.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
8-[(4-Hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 156590643
7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156593104
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-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione (CID 137288191) is 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)=[N+]2C)N(C)C1=O.
What is the InChIKey of 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is VNHYCZLMMGPGEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N8O5/c1-18-5-6(19(2)12(25)20(3)9(5)23)13-10(18)17-16-4-7(21)14-11(24)15-8(4)22/h5H,1-3H3,(H2,14,15,21,22,24)/p+1.
What are the key properties of 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 349.29 g/mol, XLogP of -1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 137288191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).