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

C14H24N5O2+ — CID 73327304

IUPAC1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione
SMILESCCCNC1=[N+](CC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C14H23N5O2/c1-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)18(5)14(21)17(11)4/h9-10H,6-8H2,1-5H3/p+1
InChIKeyRKEJXLAGMBOPEE-UHFFFAOYSA-O
MW294.38 g/mol
LogP0.31
Rot. Bonds4

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

1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 73327304) has the molecular formula C14H24N5O2+ and a molecular weight of 294.38 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione
PubChem CID73327304
Molecular FormulaC14H24N5O2+
Molecular Weight294.38 g/mol
Exact Mass294.19
IUPAC Name1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione
SMILESCCCNC1=[N+](CC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C14H23N5O2/c1-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)18(5)14(21)17(11)4/h9-10H,6-8H2,1-5H3/p+1
InChIKeyRKEJXLAGMBOPEE-UHFFFAOYSA-O
XLogP0.31
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.31
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-7-(2-methylpropyl)-8-(propylamino)-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
(6R)-2-amino-6-methyl-4-oxo-1,2,3,4a,6,7-hexahydropteridine-5-carbaldehyde
CID 135393520
3-Isobutyl-5-methylxanthine
CID 129777890

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione (CID 73327304) is 1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione is CCCNC1=[N+](CC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is RKEJXLAGMBOPEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N5O2/c1-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)18(5)14(21)17(11)4/h9-10H,6-8H2,1-5H3/p+1.
What are the key properties of 1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 294.38 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).