8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione

C12H20N5O2+ — CID 72741054

IUPAC8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione
SMILESCCCCC[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H19N5O2/c1-4-5-6-7-17-8-9(14-11(17)13)15(2)12(19)16(3)10(8)18/h8,13H,4-7H2,1-3H3/p+1
InChIKeyHDBXIUOHBMUEQI-UHFFFAOYSA-O
MW266.32 g/mol
LogP-0.19
Rot. Bonds4

About 8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione

8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione (PubChem CID 72741054) has the molecular formula C12H20N5O2+ and a molecular weight of 266.32 g/mol. Its IUPAC name is 8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione
PubChem CID72741054
Molecular FormulaC12H20N5O2+
Molecular Weight266.32 g/mol
Exact Mass266.16
IUPAC Name8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione
SMILESCCCCC[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H19N5O2/c1-4-5-6-7-17-8-9(14-11(17)13)15(2)12(19)16(3)10(8)18/h8,13H,4-7H2,1-3H3/p+1
InChIKeyHDBXIUOHBMUEQI-UHFFFAOYSA-O
XLogP-0.19
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
N-(4-acetylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 145918504
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
1-(4,4-Dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
CID 58172405

Frequently Asked Questions

What is the IUPAC name of 8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione (CID 72741054) is 8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione is CCCCC[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione?
The InChIKey is HDBXIUOHBMUEQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N5O2/c1-4-5-6-7-17-8-9(14-11(17)13)15(2)12(19)16(3)10(8)18/h8,13H,4-7H2,1-3H3/p+1.
What are the key properties of 8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione?
8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione has a molecular weight of 266.32 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 72741054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).