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

C15H26N5O3+ — CID 73276796

IUPAC7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCC[N+]1=C(NCCO)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H25N5O3/c1-4-5-6-7-9-20-11-12(17-14(20)16-8-10-21)18(2)15(23)19(3)13(11)22/h11,21H,4-10H2,1-3H3/p+1
InChIKeyYUMFZNLIXCFNFW-UHFFFAOYSA-O
MW324.41 g/mol
LogP-0.18
Rot. Bonds7

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

7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73276796) has the molecular formula C15H26N5O3+ and a molecular weight of 324.41 g/mol. Its IUPAC name is 7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73276796
Molecular FormulaC15H26N5O3+
Molecular Weight324.41 g/mol
Exact Mass324.20
IUPAC Name7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCC[N+]1=C(NCCO)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H25N5O3/c1-4-5-6-7-9-20-11-12(17-14(20)16-8-10-21)18(2)15(23)19(3)13(11)22/h11,21H,4-10H2,1-3H3/p+1
InChIKeyYUMFZNLIXCFNFW-UHFFFAOYSA-O
XLogP-0.18
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
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 7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,9,10a-hexahydropurino[7,8-a]pyrazine-2,4-dione
CID 9945079
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-(2-Hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 73257360
7-ethyl-1,3-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione
CID 73263291
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
7-(2-Hydroxyethyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327266
7-(2-Hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327267
7-Ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327293
8-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 73327295
8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327307
8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327308

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 73276796) is 7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCCCCC[N+]1=C(NCCO)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is YUMFZNLIXCFNFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25N5O3/c1-4-5-6-7-9-20-11-12(17-14(20)16-8-10-21)18(2)15(23)19(3)13(11)22/h11,21H,4-10H2,1-3H3/p+1.
What are the key properties of 7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 324.41 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73276796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).