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

C11H16N5O2+ — CID 73328648

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium
SMILESCC(C)C/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C11H15N5O2/c1-6(2)5-12-10-13-7-8(14-10)15(3)11(18)16(4)9(7)17/h6H,5H2,1-4H3/p+1/b12-10+
InChIKeyKDDFINULMQYJDT-ZRDIBKRKSA-O
MW250.28 g/mol
LogP-3.57
Rot. Bonds2

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

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium (PubChem CID 73328648) has the molecular formula C11H16N5O2+ and a molecular weight of 250.28 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium
PubChem CID73328648
Molecular FormulaC11H16N5O2+
Molecular Weight250.28 g/mol
Exact Mass250.13
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium
SMILESCC(C)C/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C11H15N5O2/c1-6(2)5-12-10-13-7-8(14-10)15(3)11(18)16(4)9(7)17/h6H,5H2,1-4H3/p+1/b12-10+
InChIKeyKDDFINULMQYJDT-ZRDIBKRKSA-O
XLogP-3.57
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-3.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Dimethylpropargylxanthine
CID 129675655
1-Isobutyl-4-methylxanthine
CID 129718356
Dimethylpropylxanthine
CID 129735825
8-(Methoxymethyl)-8-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 53708240
1-Butyl-8-(diethylamino)-4-(ethylamino)-3-methylpurine-2,6-dione
CID 152123925
4-Methyl-3-(2-methylpropyl)purine-2,6-dione
CID 152767162
1',3'-Dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione
CID 6940495
1,3,8-Trimethyl-8-propan-2-ylpurine-2,6-dione
CID 24156896
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)azanium
CID 70789209
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327304
1,3-dimethyl-7-(2-methylpropyl)-8-(propan-2-ylamino)-5H-purin-7-ium-2,6-dione
CID 73327305

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium (CID 73328648) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium is CC(C)C/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium?
The InChIKey is KDDFINULMQYJDT-ZRDIBKRKSA-O. The full InChI is InChI=1S/C11H15N5O2/c1-6(2)5-12-10-13-7-8(14-10)15(3)11(18)16(4)9(7)17/h6H,5H2,1-4H3/p+1/b12-10+.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium has a molecular weight of 250.28 g/mol, XLogP of -3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium is sourced from PubChem (CID 73328648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).