8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

C12H20N5O3+ — CID 78169230

IUPAC8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCCCNC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H19N5O3/c1-15-8-9(14-11(15)13-6-5-7-20-4)16(2)12(19)17(3)10(8)18/h8H,5-7H2,1-4H3/p+1
InChIKeyUMYOVCVGSXIRRW-UHFFFAOYSA-O
MW282.32 g/mol
LogP-1.08
Rot. Bonds4

About 8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78169230) has the molecular formula C12H20N5O3+ and a molecular weight of 282.32 g/mol. Its IUPAC name is 8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78169230
Molecular FormulaC12H20N5O3+
Molecular Weight282.32 g/mol
Exact Mass282.16
IUPAC Name8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCCCNC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H19N5O3/c1-15-8-9(14-11(15)13-6-5-7-20-4)16(2)12(19)17(3)10(8)18/h8H,5-7H2,1-4H3/p+1
InChIKeyUMYOVCVGSXIRRW-UHFFFAOYSA-O
XLogP-1.08
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(3-methoxypropylamino)-1,3,7-trimethyl-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
(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
(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269530
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
1,3,6-Trimethyl-7-methoxy-2,4-dioxo-tetrahydro-pteridin
CID 129656934
N-(4-acetylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 145918504
8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
CID 58099827
1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
3-propyl-5H-purine-2,6-dione
CID 152743147
4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione
CID 161029738

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione (CID 78169230) is 8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione is COCCCNC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is UMYOVCVGSXIRRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N5O3/c1-15-8-9(14-11(15)13-6-5-7-20-4)16(2)12(19)17(3)10(8)18/h8H,5-7H2,1-4H3/p+1.
What are the key properties of 8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 282.32 g/mol, XLogP of -1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78169230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).