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

C16H21N8O6+ — CID 156590451

IUPAC8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC(O)C[N+]1=C(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H20N8O6/c1-7(25)6-24-9-10(20(2)15(29)23(5)13(9)28)17-14(24)19-18-8-11(26)21(3)16(30)22(4)12(8)27/h7,9,25H,6H2,1-5H3/p+1
InChIKeyAELVMYKSMFTJEH-UHFFFAOYSA-O
MW421.39 g/mol
LogP-2.07
Rot. Bonds3

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

8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 156590451) has the molecular formula C16H21N8O6+ and a molecular weight of 421.39 g/mol. Its IUPAC name is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID156590451
Molecular FormulaC16H21N8O6+
Molecular Weight421.39 g/mol
Exact Mass421.16
IUPAC Name8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC(O)C[N+]1=C(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H20N8O6/c1-7(25)6-24-9-10(20(2)15(29)23(5)13(9)28)17-14(24)19-18-8-11(26)21(3)16(30)22(4)12(8)27/h7,9,25H,6H2,1-5H3/p+1
InChIKeyAELVMYKSMFTJEH-UHFFFAOYSA-O
XLogP-2.07
TPSA165.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 5-2.07
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156592941
8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156593008
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

Frequently Asked Questions

What is the IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 156590451) is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC(O)C[N+]1=C(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is AELVMYKSMFTJEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N8O6/c1-7(25)6-24-9-10(20(2)15(29)23(5)13(9)28)17-14(24)19-18-8-11(26)21(3)16(30)22(4)12(8)27/h7,9,25H,6H2,1-5H3/p+1.
What are the key properties of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 421.39 g/mol, XLogP of -2.07, 3 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]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 156590451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).