1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione

C12H20N5O2+ — CID 73328330

IUPAC1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCNC1=[N+](CC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H19N5O2/c1-7(2)6-17-8-9(14-11(17)13-3)15(4)12(19)16(5)10(8)18/h7-8H,6H2,1-5H3/p+1
InChIKeyHVQDHBDLZNYIHC-UHFFFAOYSA-O
MW266.32 g/mol
LogP-0.47
Rot. Bonds2

About 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione

1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73328330) has the molecular formula C12H20N5O2+ and a molecular weight of 266.32 g/mol. Its IUPAC name is 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
PubChem CID73328330
Molecular FormulaC12H20N5O2+
Molecular Weight266.32 g/mol
Exact Mass266.16
IUPAC Name1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCNC1=[N+](CC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H19N5O2/c1-7(2)6-17-8-9(14-11(17)13-3)15(4)12(19)16(5)10(8)18/h7-8H,6H2,1-5H3/p+1
InChIKeyHVQDHBDLZNYIHC-UHFFFAOYSA-O
XLogP-0.47
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
(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
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
3-Isobutyl-5-methylxanthine
CID 129777890
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (CID 73328330) is 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is CNC1=[N+](CC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is HVQDHBDLZNYIHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N5O2/c1-7(2)6-17-8-9(14-11(17)13-3)15(4)12(19)16(5)10(8)18/h7-8H,6H2,1-5H3/p+1.
What are the key properties of 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 266.32 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(methylamino)-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73328330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).