1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione

C11H17N4O2+ — CID 73096856

IUPAC1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)CN1C(=O)N(C)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C11H17N4O2/c1-7(2)5-15-9-8(13(3)6-12-9)10(16)14(4)11(15)17/h6-8H,5H2,1-4H3/q+1
InChIKeyZSGSYVSUAQBSDG-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.01
Rot. Bonds2

About 1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione

1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73096856) has the molecular formula C11H17N4O2+ and a molecular weight of 237.28 g/mol. Its IUPAC name is 1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
PubChem CID73096856
Molecular FormulaC11H17N4O2+
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)CN1C(=O)N(C)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C11H17N4O2/c1-7(2)5-15-9-8(13(3)6-12-9)10(16)14(4)11(15)17/h6-8H,5H2,1-4H3/q+1
InChIKeyZSGSYVSUAQBSDG-UHFFFAOYSA-N
XLogP-0.01
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081
1,5,7-Trimethylxanthine
CID 129654114

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (CID 73096856) is 1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is CC(C)CN1C(=O)N(C)C(=O)C2C1=NC=[N+]2C.
What is the InChIKey of 1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is ZSGSYVSUAQBSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N4O2/c1-7(2)5-15-9-8(13(3)6-12-9)10(16)14(4)11(15)17/h6-8H,5H2,1-4H3/q+1.
What are the key properties of 1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 237.28 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73096856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).