butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium

C11H16N5O2+ — CID 78175516

IUPACbutyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
SMILESCCCC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C11H15N5O2/c1-4-5-6-12-10-13-7-8(14-10)15(2)11(18)16(3)9(7)17/h4-6H2,1-3H3/p+1/b12-10+
InChIKeyBOIUWYYUQTWLJW-ZRDIBKRKSA-O
MW250.28 g/mol
LogP-3.43
Rot. Bonds3

About butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium

butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium (PubChem CID 78175516) has the molecular formula C11H16N5O2+ and a molecular weight of 250.28 g/mol. Its IUPAC name is butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium.

Molecular Properties

Compound Namebutyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
PubChem CID78175516
Molecular FormulaC11H16N5O2+
Molecular Weight250.28 g/mol
Exact Mass250.13
IUPAC Namebutyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
SMILESCCCC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C11H15N5O2/c1-4-5-6-12-10-13-7-8(14-10)15(2)11(18)16(3)9(7)17/h4-6H2,1-3H3/p+1/b12-10+
InChIKeyBOIUWYYUQTWLJW-ZRDIBKRKSA-O
XLogP-3.43
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-3.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 89514338
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1-Isobutyl-4-methylxanthine
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Dimethylpropylxanthine
CID 129735825
1H-Purine-2,6,8(3H)-trione,7,9-dihydro-3-methyl-
CID 10035199
1-Hexyl-3-methylpurine-2,6,8-trione
CID 69697300
9-Butylpurine-2,6,8-trione
CID 70402910
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
1-methyl-3H-purine-2,6,8-trione
CID 136250268
1-(7-aminooctyl)-8,8-dimethyl-3H-purine-2,6-dione
CID 141597060
8-(4-amino-4-piperidin-1-ylbutyl)-8-methyl-3H-purine-2,6-dione
CID 150192833

Frequently Asked Questions

What is the IUPAC name of butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
The IUPAC name of butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium (CID 78175516) is butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium.
What is the SMILES notation for butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
The canonical SMILES for butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium is CCCC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1.
What is the InChIKey of butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
The InChIKey is BOIUWYYUQTWLJW-ZRDIBKRKSA-O. The full InChI is InChI=1S/C11H15N5O2/c1-4-5-6-12-10-13-7-8(14-10)15(2)11(18)16(3)9(7)17/h4-6H2,1-3H3/p+1/b12-10+.
What are the key properties of butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium has a molecular weight of 250.28 g/mol, XLogP of -3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium is sourced from PubChem (CID 78175516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).