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

C14H24N5O2+ — CID 73327305

IUPAC1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(NC(C)C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H23N5O2/c1-8(2)7-19-10-11(16-13(19)15-9(3)4)17(5)14(21)18(6)12(10)20/h8-10H,7H2,1-6H3/p+1
InChIKeyWYDZLZLDRLXACR-UHFFFAOYSA-O
MW294.38 g/mol
LogP0.31
Rot. Bonds3

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

1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 73327305) 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-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione
PubChem CID73327305
Molecular FormulaC14H24N5O2+
Molecular Weight294.38 g/mol
Exact Mass294.19
IUPAC Name1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(NC(C)C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H23N5O2/c1-8(2)7-19-10-11(16-13(19)15-9(3)4)17(5)14(21)18(6)12(10)20/h8-10H,7H2,1-6H3/p+1
InChIKeyWYDZLZLDRLXACR-UHFFFAOYSA-O
XLogP0.31
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-(propan-2-ylamino)-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-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione (CID 73327305) is 1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione is CC(C)C[N+]1=C(NC(C)C)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is WYDZLZLDRLXACR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N5O2/c1-8(2)7-19-10-11(16-13(19)15-9(3)4)17(5)14(21)18(6)12(10)20/h8-10H,7H2,1-6H3/p+1.
What are the key properties of 1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 294.38 g/mol, XLogP of 0.31, 3 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-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).