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

C11H16N5O3+ — CID 74415293

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium
SMILESCOCCC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C11H15N5O3/c1-15-8-7(9(17)16(2)11(15)18)13-10(14-8)12-5-4-6-19-3/h4-6H2,1-3H3/p+1/b12-10+
InChIKeyAMAUVNJDBMFXOW-ZRDIBKRKSA-O
MW266.28 g/mol
LogP-4.19
Rot. Bonds4

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

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium (PubChem CID 74415293) has the molecular formula C11H16N5O3+ and a molecular weight of 266.28 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium
PubChem CID74415293
Molecular FormulaC11H16N5O3+
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium
SMILESCOCCC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C11H15N5O3/c1-15-8-7(9(17)16(2)11(15)18)13-10(14-8)12-5-4-6-19-3/h4-6H2,1-3H3/p+1/b12-10+
InChIKeyAMAUVNJDBMFXOW-ZRDIBKRKSA-O
XLogP-4.19
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-4.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Dimethylpropylxanthine
CID 129735825
8-(Methoxymethyl)-8-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 53708240
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium
CID 44510027
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium
CID 44510556
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium
CID 73328648
1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 75118016
8-(3-methoxypropylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 78169230
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium
CID 78172246
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium
CID 78175514
Butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
CID 78175516
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium
CID 78202904
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium
CID 78209478

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium (CID 74415293) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium is COCCC/[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)-(3-methoxypropyl)azanium?
The InChIKey is AMAUVNJDBMFXOW-ZRDIBKRKSA-O. The full InChI is InChI=1S/C11H15N5O3/c1-15-8-7(9(17)16(2)11(15)18)13-10(14-8)12-5-4-6-19-3/h4-6H2,1-3H3/p+1/b12-10+.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium has a molecular weight of 266.28 g/mol, XLogP of -4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium is sourced from PubChem (CID 74415293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).